4-methylphenyl acetate

• ChemBase ID: 103135
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: CC(=O)Oc1ccc(C)cc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
• InChIKey: CDJJKTLOZJAGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylphenyl acetate
• IUPAC Traditional name: humibid; GGG
• Synonyms: p-Cresyl acetate; p-Tolyl acetate; p-Tolyl acetate; p-CRESYL ACETATE; 乙酸对甲酚酯; 乙酸对甲苯酯

Database IDs

• CAS Number: 140-39-6
• EC Number: 205-413-1
• MDL Number: MFCD00008703
• PubChem SID: 24901197; 24857530; 162090544
• PubChem CID: 8797
• FEMA ID: 3073
• Council of Europe Number: 226
• Flavis Number: 9.036

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.093928
• LogD (pH = 7.4): 2.093928
• Log P: 2.093928
• Molar Refractivity: 42.2316 cm^3
• Polarizability: 16.515587 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 210-211 °C(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 1.047 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.501(lit.)
• Organoleptic: anise

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AJ7570000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; R:22
• Safety Statements: 26-36/37/39; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%; 99%
• Grade: NI
• Linear Formula: CH3CO2C6H4CH3

DETAILS

MP Biomedicals - 02150726

Fragrance compound with strong floral odor.

MP Biomedicals - 05203924

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W307300

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - 291390

Packaging
5, 250 mL in glass bottle