2-methylpropyl 2-phenylacetate

• ChemBase ID: 110552
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: CC(C)COC(=O)Cc1ccccc1
• Canonical SMILES: CC(COC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
• InChIKey: RJASFPFZACBKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-phenylacetate
• IUPAC Traditional name: 2-methylpropyl 2-phenylacetate
• Synonyms: Isobutyl phenylacetate; Phenylacetic acid isobutyl ester; Isobutyl 2-phenylacetate; ISOBUTYL PHENYLACETATE; 苯乙酸异丁酯

Database IDs

• CAS Number: 102-13-6
• EC Number: 203-007-9
• MDL Number: MFCD00026482
• PubChem SID: 162095831; 24900921
• PubChem CID: 60998
• FEMA ID: 2210
• Council of Europe Number: 2160
• Flavis Number: 9.788

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0011914
• LogD (pH = 7.4): 3.0011914
• Log P: 3.0011914
• Molar Refractivity: 55.8789 cm^3
• Polarizability: 22.142221 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 247°C; 253 °C(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.986 g/mL at 25 °C(lit.); 0.99
• Refractive Index: 1.487; n20/D 1.487(lit.)
• Organoleptic: chocolate; honey; musty; waxy; woody; spicy

Safety Information

• RTECS: CY1681950
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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%; 95+%; 98%
• Grade: Halal; Kosher
• Linear Formula: C6H5CH2CO2CH2CH(CH3)2

DETAILS

MP Biomedicals - 05215513

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W221007

Biochem/physiol Actions
Taste at 5 ppm
Other Notes
Natural occurrence: Cocoa.
Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum