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Home> Encyclopedia > Hot Product Listed D   > Docosanoic acid
112-85-6 structure

Docosanoic acid

Iupac Name:docosanoic acid
CAS No.:112-85-6
EINECS(EC#): 204-010-8
Molecular Weight:340.592
Molecular Formula:C22H44O2 (isomer)
Names and Identifiers
Synonyms

16529-65-0 (zinc salt) 1-docosanoic acid 1-Docosanoicacid 2795-EP2270101A1 2795-EP2275413A1 2795-EP2287156A1 2795-EP2301924A1 2795-EP2311807A1 34303-23-6 (cadmium salt) AB1009217 AC1L1QIY ACMC-1BX7Y ai3-52709 AK113982 AKOS005720830 AN-22720 AX8115264 B 95 B 95 (acid) BB_NC-0426 BBL025601 behenic acid behenic acid 85% behenic acid, 85% behenic acid, 99% behenic acid, analytical standard behenic acid, docosanoic acid behenic acid, reag behensaeure BG00671358 BG01629296 C08281 c22:0 c-33628 cc-24262 ch3-[ch2]20-cooh CHEBI:28941 CHEMBL1173474 CTK0H7854 D0963 docosanic acid docosanoic acid (behenic acid) docosanoicacid docosanoyl alcohol docosansaeure docosoic acid dokosansaeure DTXSID3026930 E2AAC59F-4B8D-460C-9C6E-E4E82C905122 edenor c 22-85r Edenor C22-85RGS einecs 204-010-8 EXL 5 glycon b 70 glycon b-70 H390488X0A hsdb 5578 hydrofol 2022-55 hydrofol acid 560 hystrene 5522 hystrene 9022 I04-1560 JSP001002 KB-251720 KS-00000YVX KSC177Q5J LMFA01010022 LS-163826 M008 MCULE-1752034684 mfcd00002807 MOLPORT-000-715-762 NAA 222S NAA 22S n-docosanoate n-docosanoic acid nsc 32364 nsc32364 nsc-32364 Prifac 2987 prifrac 2989 RTR-002485 SBB061345 SCHEMBL6579 ST24030404 ST50330649 STL146320 T7313 TR-002485 TRA0040777 UKMSUNONTOPOIO-UHFFFAOYSA-N UNII-CKJ5537111 COMPONENT UKMSUNONTOPOIO-UHFFFAOYSA-N W-108636 ZINC6920378

Inchi
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
InChkey
UKMSUNONTOPOIO-UHFFFAOYSA-N
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCC(=O)O
Properties
Appearance
white to cream crystals or powder
Density
0.881
Melting Point
80-82℃
Boiling Point
306℃ (60 mmHg)
Vapour
7.66E-07mmHg at 25°C
Refractive Index
1.427 (20 C)
Flash Point
306°C/60mm
Solubility
0.016 mg/L in water
Color/Form
Waxy solid
Needles
Other physical and chemical properties
Solid
Stability
Stable. Combustible. Incompatible with bases, oxidizing agents, reducing agents.
HS Code
2915900090
Storage temp
2-8°C
Spectral properties
Index of refraction: 1.4270 at 100 deg C/D
SADTLER REFERENCE NUMBER: 15645 (IR, PRISM); 644 (HR, GRATING)
IR: 860 (Coblentz Society Spectral Collection)
MASS: 63742 (NIST/EPA/MSDC Mass Spectral database, 1990 version)
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S24/25
HazardClass
6.1
Safety

Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39-24/25 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S24/25:Avoid contact with skin and eyes.
Hazardous Substances Data 112-85-6(Hazardous Substances Data)
As a dietary oil, behenic acid is poorly absorbed. In spite of its low bioavailability compared with OLEIC ACID, behenic acid is a Cholesterol-raising fatty acid in humans.

PackingGroup
II
Transport
25kgs
Fire Potential
Combustible
Formulations/Preparations
Grades: Technical, 99%
Specification

 Behenic acid (CAS NO.112-85-6) is also named as 1-Docosanoic acid ; AI3-52709 ; Docosanoic acid ; Docosoic acid ; Glycon B-70 ; HSDB 5578 ; Hydrofol 2022-55 ; Hydrofol Acid 560 ; NSC 32364 ; UNII-H390488X0A ; n-Docosanoic acid . Behenic acid (CAS NO.112-85-6) is white to cream crystals or powder. It is stable and combustible. It is incompatible with bases, oxidizing agents, reducing agents.

Octanol/Water Partition Coefficient
log Kow = 9.91 (est)
Disposal Methods
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.
Dissolved or mixed the material with a combustible solvent and burned in a chemical incinerator equipped with an afterburner and scrubber.
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

Precursor and Product
Computational chemical data
  • Molecular Weight:340.592g/mol
  • Molecular Formula:C22H44O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:9.6
  • Exact Mass:340.334
  • Monoisotopic Mass:340.334
  • Complexity:250
  • Rotatable Bond Count:20
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:24
  • 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: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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