2-methyl-1-phenylpropan-2-yl acetate

• ChemBase ID: 110596
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: CC(=O)OC(C)(C)Cc1ccccc1
• Canonical SMILES: CC(=O)OC(Cc1ccccc1)(C)C
• InChI: InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
• InChIKey: FLUWAIIVLCVEKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-phenylpropan-2-yl acetate
• IUPAC Traditional name: 2-methyl-1-phenylpropan-2-yl acetate
• Synonyms: α,α-Dimethylphenethyl acetate; DIMETHYLBENZYLCARBINYL ACETATE; 乙酸二甲基苄基原酯

Database IDs

• CAS Number: 151-05-3
• EC Number: 205-781-3
• MDL Number: MFCD00026196
• PubChem SID: 162089251; 24901042
• PubChem CID: 9024
• FEMA ID: 2392
• Council of Europe Number: 2077
• Flavis Number: 9.227

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6328344
• LogD (pH = 7.4): 2.6328344
• Log P: 2.6328344
• Molar Refractivity: 55.8374 cm^3
• Polarizability: 22.143265 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 250 °C(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 0.998 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4925(lit.)
• Organoleptic: fruity; floral; pear

Safety Information

• RTECS: SG8100000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C12H16O2

DETAILS

MP Biomedicals - 05215659

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W239208

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