pentyl butanoate

• ChemBase ID: 109947
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CCCCCOC(=O)CCC
• Canonical SMILES: CCCCCOC(=O)CCC
• InChI: InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3
• InChIKey: CFNJLPHOBMVMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl butanoate
• IUPAC Traditional name: pentyl butyrate
• Synonyms: AMYL BUTYRATE; Amyl butyrate; Pentyl butyrate; 丁酸戊酯

Database IDs

• CAS Number: 540-18-1
• EC Number: 208-739-2
• MDL Number: MFCD00048850
• PubChem SID: 24900827; 162096411
• PubChem CID: 10890
• FEMA ID: 2059
• Wikipedia Title: Pentyl_butyrate
• Council of Europe Number: 270c; 270
• Flavis Number: 9.044

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

• Melting Point: -73.2 °C
• Boiling Point: 184-188 °C(lit.); 186 °C
• Flash Point: 152.6 °F; 67 °C
• Density: 0.86 g/cm3; 0.863 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.41(lit.)
• Organoleptic: banana; cherry; pineapple

Safety Information

• RTECS: ET5956000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99%; 97%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C9H18O2

DETAILS

MP Biomedicals - 05213130

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W205915

Packaging
1 kg in glass bottle
1 sample in glass bottle
9, 20 kg in comp drum

Sigma Aldrich - W205907

Features and Benefits
Banana, pineapple, cherry, sweet