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Vanillin(CAS No. 121-33-5)

Vanillin C8H8O3 (cas 121-33-5) Molecular Structure

121-33-5 Structure

Identification and Related Records

【Name】
Vanillin
【CAS Registry number】
121-33-5
【Synonyms】
3-Methoxy-4-hydroxybenzaldehyde
p-Hydroxy-m-methoxybenzaldehyde
Benzaldehyde, 4-hydroxy-3-methoxy-
m-Anisaldehyde, 4-hydroxy-
4-Hydroxy,3-methoxy-benzaldehyde
4-Formyl-2-methoxyphenol
Vanillaldehyde
Benzaldehyde,4-hydroxy-3-methoxy-
p-vanillin
4-hydroxy-3-methoxy-benzaldehyde
4-Hydroxy-m-anisaldehyde
Protocatechualdehyde, methyl-
2-Methoxy-4-formylphenol
methylprotocatechuic aldehyde
4-Hydroxy-5-methoxybenzaldehyde
Vanillin FCC4
4-Hydroxy-3-methoxyBenzaldehyde
Vanillin natural
Methylproto-catechualdehyde
Vanillinum
3-Methoxy-4-hydroxybenzaldehyde( Vanillin)
【EINECS(EC#)】
204-465-2
【Molecular Formula】
C8H8O3 (Products with the same molecular formula)
【Molecular Weight】
152.14
【Inchi】
InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
【InChIKey】
MWOOGOJBHIARFG-UHFFFAOYSA-N
【Canonical SMILES】
COC1=C(C=CC(=C1)C=O)O
【MOL File】
121-33-5.mol

Chemical and Physical Properties

【Appearance】
White or very slightly yellow needles
【Density】
1.06
【Melting Point】
81-84℃
【Boiling Point】
170℃ (15 mmHg)
【Vapour】
0.00194mmHg at 25°C
【Refractive Index】
1.555
【Flash Point】
147℃
【Water】
10 g/L (25℃)
【Solubilities】
Stable. May discolour on exposure to light. Moisture-sensitive. Incompatible with strong oxidizing agents, perchloric acid.
【Color/Form】
WHITE TO YELLOWISH CRYSTALLINE POWDER
White or very slightly yellow needles
【Stability】
Stable. May discolour on exposure to light. Moisture-sensitive. Incompatible with strong oxidizing agents, perchloric acid.
【HS Code】
29124100
【Storage temp】
Store in a cool, dry place. Store protected from moisture. Store protected from light.
【Spectral properties】
MAX ABSORPTION (ALCOHOL): 279 NM (LOG E= 4.01); 309 NM (LOG E= 4.02)
SADTLER REFERENCE NUMBER: 8703 (IR, PRISM)
MAX ABSORPTION (0.1 N HYDROCHLORIC ACID): 247 NM, 309 NM
IR: 2530 (Coblentz Society Spectral Collection)
UV: 3-153 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
NMR: 197 (Varian Associates NMR Spectra Catalogue)
MASS: 905 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
NMR: 107 (Varian Associates NMR Spectra Catalogue)
【Computed Properties】
Molecular Weight:152.14732 [g/mol]
Molecular Formula:C8H8O3
XLogP3:1.2
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:2
Tautomer Count:5
Exact Mass:152.047344
MonoIsotopic Mass:152.047344
Topological Polar Surface Area:46.5
Heavy Atom Count:11
Formal Charge:0
Complexity:135
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:6

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R22
【Safety Statements 】
S22;S24/25
【Safety】

Hazard Codes: Xn,Xi
Risk Statements:?22-36/37/38
22:?Harmful if swallowed
36/37/38:?Irritating to eyes, respiratory system and skin
Safety Statements:?24/25-22-37/39-26
24/25:?Avoid contact with skin and eyes?
22: Do not breathe dust?
37/39:?Wear suitable gloves and eye/face protection?
26:?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
WGK Germany:? 1
RTECS: YW5775000
HS Code: 29124100

【Sensitive】
Air & Light Sensitive
【Skin, Eye, and Respiratory Irritations】
...highly irritating action on the eyes and mucous membranes of the respiratory tract. /Aldehydes/
【Cleanup Methods】
SORPTION OCCURRED ON DISSOCIATED MG IONS, FORMING INSOL CHEMISORB PRODUCTS. SORPTION OF VANILLIN & VANILLIC ALC DIFFER DUE TO DIFFERENCE IN ELECTRON TRANSFERENCE.
【Fire Potential】
FLAMMABILITY PROPERTIES OF SOME SYNTHETIC FRAGRANT SUBSTANCES & INTERMEDIATE PRODUCTS.
【Formulations/Preparations】
Grades: Technical, USP, FCC
NF/FCC crystal grades
【Exposure Standards and Regulations】
Synthetic flavoring substances and adjuvants /for human consumption/ that are generally recognized as safe for their intended use, withn the meaning of section 409 of the Act. Vanillin is included on this list.
Substances migrating to food from paper and paperboard products used in food packaging that are generally recognized as safe for their intended use, within section 409 of the Act. Vanillin is included on this list.
【Reactivities and Incompatibilities】
A VIOLENT REACTION OCCURRED WHEN SMALL AMT OF VANILLIN WAS ADDED TO THALLIUM TRINITRATE TRIHYDRATE (UP TO 50%) IN 90% FORMIC ACID.
Can react violently with Br2; HClO4; potassium-tert-butoxide; tert-chlorobenzene + NaOH; formic acid + thallium nitrate.
【Other Preventative Measures】
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
【Protective Equipment and Clothing】
...highly irritating action on the eyes and mucous membranes of the respiratory tract. /Aldehydes/
【Specification】

General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Dangerous fire hazard in the form of dust when exposed to heat or flame.
Extinguishing Media: In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.?
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Store in a cool, dry place. Store in a tightly closed container. Store under an inert atmosphere.

【Octanol/Water Partition Coefficient】
log Kow = 1.37
【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

... Synthetically from eugenol or guaiacol; also from the waste (lignin) of the wood pulp industry. Prodn from lignosulfonic acid compd.
FROM SAFROLE OBTAINED FROM CAMPHOR OR SASSAFRAS OIL BY CONVERTING TO ISOSAFROLE; BY...METHYLATION & OXIDATION OF ISOSAFROLE, A MIXTURE OF VANILLIN & ISOVANILLIN IS OBTAINED...
U.S. Exports

(1984) 1.37X10+9 g /Vanillin and Ethyl Vanillin/
U.S. Imports

(1975) 1.33X10+9 GRAMS
(1972) 7.17X10+8 GRAMS
(1984) 1.57X10+9 g
U.S. Production

(1975) 1.5X10+9 GRAMS (EST)
(1972) OVER 1.14X10+9 GRAMS (DEMAND)
【Usage】

Flavoring agent in galenicals, in perfumery, reagent in analytical chemistry, pharmaceutic aid (flavor).

Biomedical Effects and Toxicity

【Pharmacological Action】
- Drugs used to prevent SEIZURES or reduce their severity.
- Agents that reduce the frequency or rate of spontaneous or induced mutations independently of the mechanism involved.
- Naturally occurring or synthetic substances that inhibit or retard the oxidation of a substance to which it is added. They counteract the harmful and damaging effects of oxidation in animal tissues.
【Therapeutic Uses】
EXPTL USE: THE CHOLERETIC PROPERTIES & MECHANISM OF COUMARIN COMPD & PHENOLIC COMPD WERE STUDIED BY EXAMINING THEIR EFFECTS ON PARAMETERS SUCH AS BILE FLOW, BILE ACIDS, ELECTROLYTES, & BILIARY METABOLITES. VANILLIN ACCELERATED BILE SECRETION.
...AS AN AEROSOLED AID IN GETTING EWES TO SUCKLE ORPHAN LAMBS.
The administration of a cathartic alone has no role in the management of the poisoned patient and is not recommenced as a method of gut decontamination. Experimental data are conflicting regarding the use of cathartics in combination with activated charcoal. No clinical studies have been published to investigate the ability of a cathartic, with or without activated charcoal, to reduce the bioavailability of drugs or to improve the outcome of poisoned patients. Based on available data, the routine use of a cathartic in combination with activated charcoal is not endorsed. If a cathartic is used, it should be limited to a single dose in order to minimize adverse effects. [Barceloux D et al; J Toxicol Clin Toxicol 35 (7): 743-52 (1997)]
【Biomedical Effects and Toxicity】
...WHEN VANILLIN WAS FED TO RATS @...100 MG/KG MOST METABOLITES WERE EXCRETED IN THE URINE WITHIN 24 HR...

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 130(SRC), determined from a log Kow of 1.37(2) and a regression-derived equation(3), indicates that vanillin is expected to have high mobility in soil(SRC). Volatilization of vanillin from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.1X10-9 atm-cu m/mole(SRC), from its experimental values for vapor pressure, 1.2X10-4 mm Hg at 25 deg C(4), and water solubility, 1.1X10+4 mg/l at 25 deg C(5). Vanillin is not expected to volatilize from dry soil surfaces(SRC) given the vapor pressure of this compound(4). Vanillin was completely degraded in pasture soil from Holland in 12.5 days, with an initial lag period of 4 days(6).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 130(SRC), determined from a log Kow of 1.37(2) and a regression-derived equation(3), indicates that vanillin is not expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 2.1X10-9 atm-cu m/mole(SRC), determined from its experimental values for vapor pressure, 1.2X10-4 mm Hg at 25 deg C(4), and water solubility, 1.1X10+4 mg/l at 25 deg C(5). According to a classification scheme(6), an estimated BCF of 6(SRC), from its log Kow(2) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Under anaerobic conditions, vanillin was 72 percent biodegraded in 42 days, with a lag time of 12 days in a closed bottle serum test using a settled domestic sewage seed(7). Vanillin's rapid biodegradation in soil under aerobic conditions would suggest that aerobic biodegradation in water may be an important fate process(9,10). A pKa value of 7.4(8), indicates that vanillin will exist partially in the ionized form at environmental pH values(SRC).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), vanillin, which has a vapor pressure of 1.2X10-4 mm Hg at 25 deg C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase vanillin is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 14 hours(SRC) from its estimated rate constant of 2.7X10-11 cu cm/molecule-sec at 25 deg C(SRC), determined by a fragment constant estimation method(3). This compound has the potential to photolyze directly(4), but the kinetics of the potential photolysis are unknown(SRC).

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