CAS 122-46-3 Cresatin (HCID 67406)

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Basic information

CAS: 122-46-3
Standard SMILES: CC(=O)Oc1cccc(C)c1
InChIKey: OTGAHJPFNKQGAE-UHFFFAOYSA-N
Molecular formula: C9H10O2
Average molar mass: 150.17 g/mol
Monoisotopic mass: 150.06807956

Overview

Cresatin is a member of phenols and a benzoate ester.

Names & identifiers

Preferred name: Cresatin
IUPAC: (3-methylphenyl) acetate
English name: M-CRESYL ACETATE
Molecular formula: C9H10O2
Molecular weight: 150.17

Names & synonyms

CresatinMETACRESYL ACETATERefChem:552187M-TOLYL ACETATEm-Cresyl acetate122-46-33-Methylphenyl acetatem-Acetoxytoluenem-Cresol acetateAcetic acid, 3-methylphenyl esterAcetic acid m-tolyl esterKresatin

Show more names

CRESYL ACETATEm-Cresyl3-Cresyl acetate

Metacresol acetateCresatin-SulzbergerAcetic acid 3-methylphenyl esterm-Methylphenyl acetateAcetylmetacresolAcetic acid, m-tolyl esterCresatin Metacresylacetate3-Methylphenol acetate

Database identifiers

CAS: 122-46-3
PubChem CID: 67406
DTXSID: DTXSID7046041
ChEMBL: CHEMBL447986
ChEBI: CHEBI:134772
UNII: 73UDH1DF0R
EC Number: 204-546-2
Nikkaji: J5.355D

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 142

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.09

Physicochemical properties

Melting point: 12 °C · 12°C(lit.)
Boiling point: 210 · 210-213 °C(lit.)
Density: 1.04 g/mL · 1.04 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.501(lit.)
Flash point: 203 °F · 203 °F
form: clear liquid
color: Colorless to Almost colorless
Odor: 10 % · at 10.00 % in dipropylene glycol. powerful, pungent floral narcissus phenolic
Odor Type: phenolic
Water Solubility: Not miscible or difficult to mix with water.
Merck: 14 · 14,2583

Safety & regulation

Hazard information

Regulatory Information · 2 items

Chemical: Acetic acid, 3-methylphenyl ester

Acetic acid, 3-methylphenyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Acetic acid, 3-methylphenyl ester: Environment tier I assessment

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
tsca: TSCA listed
hs_code: 38220090
safety_code: 24/25
Storage Class: 10 - Combustible liquids

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationAcetic acid, 3-methylphenyl ester: INACTIVE

Applications · 3 items

Usesantiseptic (topical)

UsesCresyl Acetate is a flavoring agent that is a clear and colorless liquid with a strong, flowery odor. It is soluble in most fixed oils and propylene glycol, moderately soluble in mineral oil, and insoluble in glycerin. It is obtained by chemical synthesis. It is also termed p-toyl acetate.

Usesm-Tolyl acetate as a pharmaceutical intermediate and antiseptic.