4-Methylphenyl acetate
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Basic information
- CAS
140-39-6- Standard SMILES
CC(=O)Oc1ccc(C)cc1- InChIKey
CDJJKTLOZJAGIZ-UHFFFAOYSA-N- Molecular formula
- C9H10O2
- Average molar mass
- 150.17 g/mol
- Monoisotopic mass
- 150.06807956
Names & identifiers
- Preferred name
- 4-Methylphenyl acetate
- IUPAC
- (4-methylphenyl) acetate
- English name
- P-TOLYL ACETATE
- Molecular formula
- C9H10O2
- Molecular weight
- 150.17
Names & synonyms
p-Tolyl acetatep-Cresyl acetate140-39-6Acetic acid, 4-methylphenyl esterNarceol4-Methylphenyl acetatep-AcetoxytolueneCresyl acetateParacresyl acetateAcetic acid, p-tolyl esterFEMA No. 307342I5PWW20C
Show more names
FEMA 30734-METHYL PHENYL ACETATEnarcelop-cresylp-Tolylacetatp-Toylacetatep-cresolacetate
NSC-43244NSC-65594para-cresyl acetateRefChem:858038205-413-14-Tolyl acetatep-Cresol acetate4-Acetoxytoluene
Database identifiers
- CAS
140-39-6- PubChem CID
- 8797
- DTXSID
DTXSID0046567- ChEMBL
CHEMBL501246- ChEBI
CHEBI:9627- UNII
- 42I5PWW20C
- EC Number
- 205-413-1
- Nikkaji
- J3.631E
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- 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
- 134
Experimental & physicochemical properties
LogP2.11
Density1.044-1.052
Solubility
slightly soluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
208.00 to 212.00 °C. @ 760.00 mm Hg
208-212 °C
Vapor Pressure0.16 [mmHg]
Refractive Index1.499-1.503
Physical Description
Colorless liquid; [Sigma-Aldrich MSDS]
Clear, colourless liquid, strong floral odour
Kovats Retention Index
1142；1146；1135.9；1136.5；1151；1142；1142.4；1146；1150；1150
1171.4；1166
1670；1722.3；1722.9；1741；1684；1700；1700；1713.7
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.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1855 reports by companies from 2 notifications to the ECHA C&L Inventory.；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. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Acetic acid, 4-methylphenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2004/129/EC
Status: Cease Manufacture Update: 30-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18821
Acetic acid, 4-methylphenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Acetic acid, 4-methylphenyl ester: Human health tier I assessment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Regulatory information
Regulatory Information
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
Uses & manufacturing
UsesUsed as a flavoring agent; [FDA]
Household ProductsInformation on 2 consumer products that contain Cresyl Acetate in the following categories is provided:；• Auto Products；• Commercial / Institutional
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationAcetic acid, 4-methylphenyl ester: ACTIVE
Applications
OccurrenceReported as a constituent of the essential oils of wallflower, cananga and ylang-ylang.
UsesPerfumery, flavoring.
Usesp-Tolyl acetate has been used in the total synthesis of ()-incrustoporin.
General DescriptionThe Fries rearrangement of p-tolyl acetate has been investigated using the H-form of various zeolites as catalysts. Mechanism of photo-Fries rearrangement of p-tolyl acetate has been studied.
Preparation methods
PreparationBy acetylation of p-cresol.
Upstream & downstream products
Related reactions
18 records
Compound notes
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