3D Mol Similar

1-Hexadecanol

Iupac Name：hexadecan-1-ol

CAS No.: 36653-82-4

Molecular Weight：242.447

Modify Date.: 2022-11-06 13:05

Introduction: an emulsifier and emollient in cosmetics and pharmaceutical preparations. View more+

Request For Quotation

1. Names and Identifiers

1.1 Name: 1-Hexadecanol
1.2 Synonyms: 1-cetanol 1-Hexanedecanol 1-Hydroxyhexadecane 2-Propenoic acid,hexadecyl ester Acrylic acid,hexadecyl ester Acrylsaeure-hexadecylester Adol 52 Adol 52 NF Adol 520 Adol 52NF Adol 54 adol52 adol520 adol52nf adol54 Cachalot C 51 Cetalcos Cetyl acrylate Cetyl alcohol Cetyl alcohol,Palmityl alcohol cetyle alcohol Crodacol CAS Crodacol CAT EINECS 253-149-0 Heptaldehyde,stabilized HEXADECANOL hexadecanylacrylate Hexadecyl acrylate hexadecyl alcohol Hexadecylacrylat Kalcohl 60 Kalcol 68 Lanette 16 Laurex 16 Lorol C 16 Loxanwax SK MFCD00004760 n-Hexadecan-1-ol n-hexadecyl acrylate n-hexadecyl alcohol n-hexdecan-1-ol PALMITIC ALCOHOL Palmityl acrylate palmityl alcohol Pamityl acrylate Siponol Wax A Tego Alkanol 16

1.3 CAS No.: 36653-82-4

1.4 CID: 2682

1.5 EINECS(EC#): 253-149-0; 249-583-5; 267-009-1

1.6 Molecular Formula: C16H34O (isomer)

1.7 Inchi: InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

1.8 InChkey: BXWNKGSJHAJOGX-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCCCCCCCCCCCO

1.10 Isomers Smiles: CCCCCCCCCCCCCCCCO

2. Properties

2.1 Density: 0.818

2.1 Melting point: 47-50℃

2.1 Boiling point: 344℃

2.1 Refractive index: nD79 1.4283

2.1 Flash Point: 135℃

2.2 Precise Quality: 242.26100

2.2 PSA: 20.23000

2.2 logP: 5.46000

2.2 Solubility: Soluble in alcohol, chloroform, ether

2.3 Viscosity: Viscosity is a measure of a fluid's resistance to flow. It describes the internal friction of a moving fluid.

2.4 VaporDensity: 8.34 (vs air)

2.5 Appearance: white solid

2.6 Storage: Cetyl alcohol is stable in the presence of acids, alkalis, light, and air;it does not become rancid. It should be stored in a well-closedcontainer in a cool, dry place.

2.7 Chemical Properties: 1-Hexadecanol is odorless.

2.8 Color/Form: FLAKES FROM ETHYL ACETATE
SOLID OR LEAF-LIKE CRYSTALS
White crystals
UNCTUOUS, WHITE FLAKES, GRANULES, CUBES, OR CASTINGS
White, waxy solid

2.9 Decomposition: When heated to decomposition it emits acrid smoke and fumes.

2.10 Heat of Combustion: -9.797X10+09 J/kmol

2.11 Heat of Vaporization: 9.9829X10+07 J/kmol at melting point

2.12 Odor: Faint odor

2.13 Physical: Solid

2.14 pKa: 15.20±0.10(Predicted)

2.15 Water Solubility: insoluble

2.16 Spectral Properties: Index of refraction = 1.4283 at 79 deg C/D
CRYSTALS: SADTLER REFERENCE NUMBER: 222 (IR, PRISM); 5175 (NMR)
IR: 2106 (Coblentz Society Spectral Collection)
MASS: 63476 (NIST/EPA/MSDC Mass Spectral database, 1990 version); 1677 (National Bureau of Standards)
Raman: 614 (Sadtler Research Laboratories Spectral Collection)

2.17 Stability: Stable. Incompatible with strong oxidizing agents, strong acids.

2.18 StorageTemp: Store below +30°C.

2.19 Surface Tension: 0.028449 Newtons/m at melting point

3. Use and Manufacturing

3.1 Definition: ChEBI: A long chain fatty alcohol that is hexadecane substituted by a hydroxy group at position 1.

3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 1883 companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 1692 of 1883 companies. For more detailed information, please visit ECHA C&L website

Of the 12 notification(s) provided by 191 of 1883 companies with hazard statement code(s):

H315 (82.2%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (83.77%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (10.47%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H412 (15.71%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
H413 (71.2%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501

3.3 Methods of Manufacturing: Catalytic hydrogenation of the triglycerides obtained from coconut oil or tallow; oxidation of a chain growth product of ethylene; oligomerized on a triethylaluminum; catalyst

3.4 Produe Method: Cetyl alcohol may be manufactured by a number of methods such asesterification and hydrogenolysis of fatty acids or by catalytichydrogenation of the triglycerides obtained from coconut oil ortallow. Cetyl alcohol may be purified by crystallization anddistillation.

3.5 Purification Methods: Crystallise the alcohol from aqueous EtOH or from cyclohexane. Alternatively purify it by zone refining. The purity can be checked by gas chromatography. [Beilstein 1 H 429, 1 I 219, 1 II 466, 1 III 1815, 1 IV 1876.]

3.6 Usage: an emulsifier and emollient in cosmetics and pharmaceutical preparations.

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R38

4.1 Safety Statements: S37

4.1 Exposure Standards and Regulations: Diluents in color additive mixtures for food use exempt from certification. The following substances may be safely used as diluents in color additive mixtures for food use exempt from certification, subject to the condition that each straight color in the mixture has been exempted from certification or, if not so exempted, is from a batch that has previously been certified and has not changed in composition since certification. If a specification for a particular diluent is not set forth in this part 73, the material shall be of a purity consistent with its intended use. Cetyl alcohol is included on this list.
Diluents in color additive mixtures for drug use exempt from certification. The following diluents may be safely used in color additive mixtures that are exempt from certification and which are to be used for coloring drugs, subject to the condition that each straight color in the mixture has been exempted from certification or, if not so exempted, is from a batch that has previously been certified and has not changed in composition since certification. Such listing of diluents is not to be construed as superseding any of the other requirements of the Federal Food, Drug, and Cosmetic Act with respect to drugs, including new drugs. If a definition and specification for a particular diluent is not set forth in this subpart, the material shall be of a purity consistent with its intended use. Cetyl alcohol is included on this list.
Cetyl Alcohol is an indirect food additive for use as a component of adhesives.
Cetyl alcohol is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.
Drug products containing certain active ingredients offered over-the-counter (OTC) for certain uses. A number of active ingredients have been present in OTC drug products for various uses, as described below. However, based on evidence currently available, there are inadequate data to establish general recognition of the safety and effectiveness of these ingredients for the specified uses: cetyl alcohol is included in skin protectant drug products; insect bite and sting drug products; and poison ivy, poison oak, and poison sumac drug products.

4.2 Octanol/Water Partition Coefficient: log Kow = 6.83 (est)

4.3 Cleanup Methods: AEROBIC: In a 5-day incubation study using an activated sludge seed from a municipal sewage treatment plant, 28.0% of initial 1-hexadecanol was mineralized (CO2 measurement)(1). A theoretical BOD of 0% was observed using the AFNOR (the French norm procedure) screening test and a 5-day incubation period(2). In standard 5-day BOD tests using emulsified 1-hexadecanol, 30-60% of initial 1-hexadecanol was oxidized(3). In studies designed to examine the biodegradability of 1-hexadecanol in thin films (monolayer) on water surfaces, it was found that biological destruction of the monolayer resulted in measurable consumption of the material with all substrates that were tested; substrates included 2% settled domestic sewage in BOD dilution water, 50% Ohio River water + 50% BOD dilution water, water from a stock pond near San Antonio, TX, and other combinations of BOD dilution water and mineral supplements; oxidation rates varied with substrates; oxidation rates varied from 6.2 to 14.3% over incubation periods of 20 to 48 days(3). In Warburg respirometer tests using activated sludge and 500 mg/L of 1-hexadecanol (well above its aqueous solubility), the theoretical oxygen demand was only 0.4% after a 12-hr incubation period(4). In static culture tests examining the disappearance of 1-hexadecanol in seeded media as compared to unseeded control media over a 10-day incubation period, almost none disappeared from the control media while nearly 20% disappeared from the seeded media; in shake flask tests using seeded media and a fine granular form of 1-hexadecanol, the initial 1-hexadecanol concn of 100 mg/L decreased to only 0.25 mg/L after 30 days of incubation; the overall results of the study concluded that given sufficient time in contact with adapted microbial species under conditions otherwise non-limiting, the complete disappearance of 1-hexadecanol as an identifiable molecular species will occur; one limiting condition is the relative insolubility of 1-hexadecanol in water; it was found that microbial growth occurs more rapidly when the 1-hexadecanol substrate is added in dissolved form (eg hexane solution)(5).
ANAEROBIC: The anaerobic degradation of 14-C-labeled 1-hexadecanol was studied in model sludge digester over a 28-day incubation period(1); 25.1% of radioactivity was recovered in methane gas and 72.0% was recovered in CO2 gas(1).

4.4 DisposalMethods: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

4.5 RIDADR: NONH for all modes of transport

4.5 Fire Fighting Procedures: To fight fire, use foam, carbon dioxide, dry chemical.

4.6 FirePotential: Flammable when exposed to heat or flame

4.7 Formulations/Preparations: Grades: Technical; cosmetic; national formulary.
A typical anionic and cationic based all purpose face, head and body lotion contains 1% cetyl alcohol
Present in a popular cosmetic cream at 3%
Present in a typical depilatory formula at 6.15 wt%
National Formulary, natural, synthetic grades; flaked form; Flake, National Formulary/Cosmetic Fragerances Toiletries Association (CFTA) grades

4.8 Incompatibilities: Incompatible with strong oxidizing agents. Cetyl alcohol isresponsible for lowering the melting point of ibuprofen, whichresults in sticking tendencies during the process of film coatingibuprofen crystals.

4.9 WGK Germany: -

4.9 RTECS: MM0225000

4.9 Toxicity: LD50 orally in Rabbit: > 2000 mg/kg LD50 dermal Rabbit > 2000 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

Raman : 4880 A,200 M,powder

Mass

7. Synthesis Route

36653-82-4Total: 76 Synthesis Route

57-10-3 235 Suppliers

36653-82-4 263 Suppliers

Literatures:
Narasimhan; Balakumar Synthetic Communications, 2000 , vol. 30, # 23 p. 4387 - 4395
Yield: ~92%

57-10-3 235 Suppliers

36653-82-4 263 Suppliers

540-10-3 67 Suppliers

Literatures:
Synthesis, , # 9 p. 853 - 854
Yield: ~22%

57-10-3 235 Suppliers

629-62-9 65 Suppliers

36653-82-4 263 Suppliers

Literatures:
Chemistry - A European Journal, , vol. 19, # 15 p. 4732 - 4741
Yield: null

View all

8. Precursor and Product

precursor:

6221-90-5

628-97-7

629-80-1

7307-53-1

57-10-3

112-82-3

112-39-0

76358-80-0

112-67-4

629-54-9

75839-74-6

6068-28-6

80313-98-0

629-74-3

86756-10-7

629-73-2

View all

product :

2136-71-2

408-38-8

5399-02-0

6145-69-3

143-27-1

1120-01-0

4113-12-6

143-02-2

112-69-6

122-18-9

629-73-2

629-80-1

2649-12-9

112-82-3

37032-33-0

544-77-4

544-76-3

5934-97-4

13287-79-1

4696-47-3

629-62-9

4708-00-3

54850-40-7

2665-11-4

3539-43-3

View all

9. Other Information

9.0 Description: 1-Hexadecanol is odorless. It is used as cosmetic ingredient, emollient, foam stabilizer. It is also used as the raw material for the manufacture of surfactants, Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuffs.

9.1 Chemical Properties: Cetyl alcohol occurs as waxy, white flakes, granules, cubes, or castings. It has a faint characteristic odor and bland taste.

9.2 Originator: Hexadecyl alcohol,Esso Res. And Eng. Co.

9.3 Occurrence: Reported as a major constituent of spermaceti oil, where it is present chiefy as cetyl palmitate Also reported found in guava, peach, pear, kohlrabi, baked potato, mustard, Parmesan cheese, butter, milk powder, boiled egg, cooked chicken, roasted beef, beef fat, whiskies, tea, starfruit, mango, rice, licorice, kiwifruit, loquat, endive, shrimp, crab, clam, Cape gooseberry and pawpaw

9.4 Uses: 1-Hexadecanol has been used in preparation of:
(±)-2-methoxyheptadecanoic acid (fatty acid)
high-chain fatty acid esters of 1-hexadecanol, novel organic phase change material for thermal energy storage
hexadecane (alkane) in the presence of membrane fraction of Vibrio furnissii M1

9.5 Uses: cetyl alcohol is a versatile ingredient that can serve as an emollient, emulsifier, thickener, binder, foam booster, or emulsion stabilizer, depending on the formulation and need. It is derived from coconut or palm oil as well as being synthetically manufactured. It is considered by some sources to be a non-comedogenic material.

9.6 Definition: ChEBI: A long chain fatty alcohol that is hexadecane substituted by a hydroxy group at position 1.

9.7 Production Methods: Cetyl alcohol may be manufactured by a number of methods such as esterification and hydrogenolysis of fatty acids or by catalytic hydrogenation of the triglycerides obtained from coconut oil or tallow. Cetyl alcohol may be purified by crystallization and distillation.

9.8 Therapeutic Function: Pharmaceutic aid

9.9 Synthesis Reference(s): The Journal of Organic Chemistry, 42, p. 512, 1977 DOI: 10.1021/jo00423a025
Synthetic Communications, 25, p. 1901, 1995 DOI: 10.1080/00397919508015865
Tetrahedron Letters, 24, p. 4485, 1983 DOI: 10.1016/S0040-4039(00)85933-X

9.10 General Description: Cetyl alcohol is a long chain alcohol, which can find applications as an emulsifying agent, emollient, viscosity increasing agent, foam booster and opacifying agent in pharmaceuticals and cosmetics.

9.11 Usage: 1-Hexadecanol is used as cosmetic ingredient, emollient, foam stabilizer. It is also used as the raw material for the manufacture of surfactants. It is used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuffs.

9.12 Merck: 14,2028

9.13 BRN: 1748475

9.14 毒性: GRAS (FEMA； FDA， §172．515，2000)。

10. Computational chemical data

Molecular Weight: 242.447g/mol
Molecular Formula: C₁₆H₃₄O
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 242.260965704
Monoisotopic Mass: 242.260965704
Complexity: 123
Rotatable Bond Count: 14
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
Heavy Atom Count: 17
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Recommended Suppliers

Global241SuppliersView all >>

Wuhan Xiju Biotechnology Co., Ltd. Diamond member

-121YR

Products:My whatsapp:+86 13043111536 cas no.1451-82-7,79099-07-3,5449-12-7,5337-93-9,49851-31-2,288573-56-8
Tel:86-311-13043111536
Email:Rachel@wh-xiju.com

High Quality 99% 1-Hexadecanol Cas 36653-82-4 with Best Price

Purity:99%Packing: 200kg/bag FOB
Price: 20 USD/kg
Time: 2023/06/06

Inquire

Hebei Crovell Biotech Co. Ltd Diamond member

-120YR

Products:Cosmetic Raw Materials,solvents,etc.
Tel:86-311-66562153
Email:breeduan@crovellbio.com

1-Hexadecanol / Cetyl Alcohol cas 36653-82-4

Purity:99%Packing: 200kg/bag FOB
Price: 10 USD/kilogram
Time: 2023/06/06

Inquire

Hebei Yingong New Material Technology Co.,Ltd. Diamond member

-120YR

Products:xylazine hcl,phenacetin,4-Methylpropiophenone,(2-Bromoethyl)benzene,4-Methoxybenzoyl chloride
Tel:86-311-17798046959
Email:rebecca@hbyingong.com

High quality CAS 36653-82-4 1-Hexadecanol powder

Purity:99%Packing: 200kg/bag FOB
Price: 100 USD/kilogram
Time: 2023/06/06

Inquire

Hanhong Medicine Technology (Hubei) Co., Ltd. Diamond member

-120YR

Products:5413-05-8 Ethyl 2-phenylacetoacetate; 20320-59-6/5449-12-7 BMK powder; 28578-16-7 Pmk glycidate; 79099-07-3 N-BOC-4-piperidone; 49851-31-2 2-bromo-1-phenylpentan-1-one; 288573-56-8
Tel:86-27-18672957835
Email:aimee@hanhong-api.com

Manufactory Supply: 1-Hexadecanol CAS 36653-82-4 White Powder Adol 52 NF Adol 520 99% Purity