Basic information
- CAS
1333-46-6- Standard SMILES
CC(=O)Oc1ccccc1C- InChIKey
AMZORBZSQRUXNC-UHFFFAOYSA-N- Molecular formula
- C9H10O2
- Average molar mass
- 150.17 g/mol
- Monoisotopic mass
- 150.06807956
Overview
O-Tolyl acetate is a member of phenols and a benzoate ester.
Names & identifiers
- Preferred name
- o-Cresyl acetate
- IUPAC
- (2-methylphenyl) acetate
- English name
- O-TOLYL ACETATE
- Molecular formula
- C9H10O2
- Molecular weight
- 150.17
Names & synonyms
o-Tolyl acetate533-18-6o-Cresyl acetate2-Methylphenyl acetateo-Cresol acetateAcetyl-o-cresol2-AcetoxytolueneAcetic acid 2-methylphenyl esterTolyl acetateACETIC ACID, 2-METHYLPHENYL ESTERAcetic acid, o-tolyl estero-Cresylic acetate
Show more names
FEMA 3072o-Acetoxytoluene2- acetoxytolueneORTHO-TOLYLACETATEo-Tolyl Acetate >
Acetoxytoluene, o-Cresylic acetate, o-FEMA No. 3072Methylphenyl acetate, o-NSC 58961Acetic acid, methylphenyl ester606K99GR0LEINECS 208-556-8
Database identifiers
- CAS
1333-46-6、533-18-6- PubChem CID
- 10778
- DTXSID
DTXSID7060201- ChEBI
CHEBI:179656- UNII
- 606K99GR0L
- EC Number
- 208-556-8、215-591-2
- Nikkaji
- J7.000I
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 142
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
LogP
1.93
1.93
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.046-1.053
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water
miscible (in ethanol)
Boiling Point
208.00 °C. @ 760.00 mm Hg
208 °C
Refractive Index1.497-1.503
Physical DescriptionColourless liquid
Physicochemical properties
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: Acetic acid, methylphenyl ester
Chemical: Acetic acid, 2-methylphenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Acetic acid, 2-methylphenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
IMAP assessments - Acetic acid, 2-methylphenyl ester: Human health tier I assessment
IMAP assessments - Acetic acid, methylphenyl ester: Human health tier I assessment
Safety data
- tsca
- TSCA listed
- hs_code
- 2916399090
- risk_code
- 41
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-39
- Hazard statements
- H227
- Precautionary statements
- P210-P280-P370+P378-P403+P235-P501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Acetic acid, 2-methylphenyl ester: INACTIVE
Acetic acid, methylphenyl ester: INACTIVE
Applications
UsesFlavoring. o-Tolyl acetate is (allegedly) used in Butter, Caramel, Cherry, Honey flavors and fruit compositions at concentrations from 1 to 10 ppm in the finished product.
Preparation methods
PreparationFrom sodium o-cresol and acetic anhydride.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
10 records
Compound notes
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