Benzaldehyde, 4-(acetyloxy)-3-methoxy-

HCID 61229

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Basic information

CAS: 881-68-5
Standard SMILES: COc1cc(C=O)ccc1OC(C)=O
InChIKey: PZSJOBKRSVRODF-UHFFFAOYSA-N
Molecular formula: C10H10O4
Average molar mass: 194.186 g/mol
Monoisotopic mass: 194.0579088

Names & identifiers

Preferred name: Benzaldehyde, 4-(acetyloxy)-3-methoxy-
IUPAC: 4-Formyl-2-methoxyphenyl acetate
English name: Vanillin acetate
Molecular formula: C10H10O4
Molecular weight: 194.18

Names & synonyms

FEMA 3108vanillyl acetate3-METHOXY-4-ACETOXYBENZALDEHYDE4-ACETOXY-3-METHOXYBENZALDEHYDE4-FORMYL-2-METHOXYPHENYL ACETATEAKOS 239-07Vanillin aceAKOS B004358AcetovanillinVanillin acetat

Database identifiers

CAS: 881-68-5
PubChem CID: 61229
DTXSID: DTXSID4061256
ChEMBL: CHEMBL5201508
ChEBI: CHEBI:86956
UNII: 873YNA60FY
EC Number: 212-920-1
Nikkaji: J31.334C

Properties

Physicochemical properties

Melting point: 77 · 77-79 °C (lit.)
Boiling point: 288.5 · 288.5±25.0 °C(Predicted)
Density: 1.193 · 1.193±0.06 g/cm3(Predicted)
FEMA: 3108 · 3108 | VANILLIN ACETATE
FLAVIS Number: 9.035 · 09.035 | Vanillyl acetate
storage temp.: Refrigerator
solubility: Chloroform, DCM, Ethyl Acetate
form: Crystalline Powder
color: Beige
Odor: 100 % · at 100.00 %. sweet creamy vanilla powdery heliotropin
Odor Type: vanilla
biological source: synthetic
Water Solubility: Very slightly soluble in water
Sensitive: Air Sensitive
JECFA Number: 890 · 890
BRN: 1963795 · 1963795
Major Application: flavors and fragrances
InChI: 1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
InChIKey: PZSJOBKRSVRODF-UHFFFAOYSA-N
SMILES: COc1cc(C=O)ccc1OC(C)=O
LogP: 1.1 · 1.10
CAS DataBase Reference: 881 · 881-68-5(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): VANILLIN ACETATE
FDA UNII: 873 YNA60FY · 873YNA60FY
NIST Chemistry Reference: 4 · Benzaldehyde, 4-(acetyloxy)-3-methoxy-(881-68-5)
EPA Substance Registry System: 4 · Benzaldehyde, 4-(acetyloxy)-3-methoxy- (881-68-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29124990 · 29124990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29124990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 4 items

OccurrenceReported found in shoyu (fermented soya hydrolysate).

UsesVanillin acetate has been used in preparation of:2-nitrohomovanillic acid2-nitrovanildin acetate2-nitro-3,4-duimethoxybenzaldehyde

UsesVanillin Acetate is a synthetic flavoring agent that is moderately stable, white to yellow crystals of vanilla odor. it should be stored in glass or polyethylene-lined containers. it is used in flavors for vanilla note, with application in beverages, ice cream, candy, and baked goods at 11–28 ppm.

General DescriptionChemoselective reduction of vanillin acetate using sodium borohydride has been reported.

Preparation methods

PreparationBy acetylation of vanillin or by oxidation of isoeugenyl acetate with chromic acid in the presence of sulfanilic acid; also by electrolytic reduction of vanillin, followed by acetylation of vanillyl alcohol.