butyl pentanoate

• ChemBase ID: 109038
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CCCCOC(=O)CCCC
• Canonical SMILES: CCCCOC(=O)CCCC
• InChI: InChI=1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3
• InChIKey: OKJADYKTJJGKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl pentanoate
• IUPAC Traditional name: pentanoic acid, butyl ester
• Synonyms: n-BUTYL VALERATE; Butyl valerate; Butyl pentanoate; 戊酸丁酯

Database IDs

• CAS Number: 591-68-4
• EC Number: 209-728-5
• MDL Number: MFCD00015258
• PubChem SID: 162094486; 24900927
• PubChem CID: 61137
• FEMA ID: 2217
• Council of Europe Number: 466
• Flavis Number: 9.148

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8361206
• LogD (pH = 7.4): 2.8361206
• Log P: 2.8361206
• Molar Refractivity: 45.1153 cm^3
• Polarizability: 18.069265 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 186°C; 186-187 °C(lit.)
• Flash Point: 152.6 °F; 67 °C
• Density: 0.868 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.412(lit.)
• Organoleptic: apple; ethereal; raspberry

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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: FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%; 95+%
• Grade: NI
• Linear Formula: CH3(CH2)3CO2(CH2)3CH3

DETAILS

Sigma Aldrich - W221708

Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in poly drum