2-methyl-1-phenylpropan-2-yl butanoate

• ChemBase ID: 146790
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: CCCC(=O)OC(C)(C)Cc1ccccc1
• Canonical SMILES: CCCC(=O)OC(Cc1ccccc1)(C)C
• InChI: InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
• InChIKey: SHSGYHAHMQLYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-phenylpropan-2-yl butanoate
• IUPAC Traditional name: 2-methyl-1-phenylpropan-2-yl butanoate
• Synonyms: α,α-Dimethylphenethyl butyrate; α，α-二甲基苯乙醇丁酸酯

Database IDs

• CAS Number: 10094-34-5
• EC Number: 233-221-8
• MDL Number: MFCD00027132
• PubChem SID: 24901043; 162240982
• PubChem CID: 24915
• FEMA ID: 2394
• Council of Europe Number: 2084
• Flavis Number: 9.232

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7779388
• LogD (pH = 7.4): 3.7779388
• Log P: 3.7779388
• Molar Refractivity: 65.0653 cm^3
• Polarizability: 25.832304 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 237-255 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.969 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4839(lit.)
• Organoleptic: herbaceous; plum

Safety Information

• RTECS: ET0130000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 38-43-51/53
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥95%
• Grade: Halal; Kosher
• Linear Formula: CH3CH2CH2CO2C(CH3)2CH2C6H5

DETAILS

Sigma Aldrich - W239402

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