butyl 2-phenylacetate

• ChemBase ID: 110119
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: CCCCOC(=O)Cc1ccccc1
• Canonical SMILES: CCCCOC(=O)Cc1ccccc1
• InChI: InChI=1S/C12H16O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
• InChIKey: LDOXTQYWWYXYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-phenylacetate
• IUPAC Traditional name: butyl 2-phenylacetate
• Synonyms: BUTYL PHENYL ACETATE; Butyl phenylacetate; Butyl 2-phenylacetate; 苯乙酸丁酯

Database IDs

• CAS Number: 122-43-0
• EC Number: 204-543-6
• MDL Number: MFCD00048774
• PubChem SID: 24900920; 162095723
• PubChem CID: 31210
• FEMA ID: 2209
• Council of Europe Number: 2159
• Flavis Number: 9.787

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0807872
• LogD (pH = 7.4): 3.0807872
• Log P: 3.0807872
• Molar Refractivity: 56.0083 cm^3
• Polarizability: 22.142221 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-135 °C/15 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.99 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.49(lit.)
• Organoleptic: honey; rose

Safety Information

• RTECS: AJ2480000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H332-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)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%
• Grade: Kosher
• Linear Formula: C6H5CH2CO2(CH2)3CH3

DETAILS

MP Biomedicals - 05213827

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W220906

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