butyl hexanoate

• ChemBase ID: 149759
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCCC(=O)OCCCC
• Canonical SMILES: CCCCCC(=O)OCCCC
• InChI: InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
• InChIKey: RPRPDTXKGSIXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl hexanoate
• IUPAC Traditional name: N-butyl hexanoate
• Synonyms: Butyl caproate; NSC 4022; Butyl hexanoate; Butyl hexanoate; 己酸丁酯

Database IDs

• CAS Number: 626-82-4
• EC Number: 210-964-6
• MDL Number: MFCD00053804
• PubChem SID: 162243921; 24900912
• PubChem CID: 12294
• FEMA ID: 2201
• Council of Europe Number: 313
• Flavis Number: 9.063

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2806892
• LogD (pH = 7.4): 3.2806892
• Log P: 3.2806892
• Molar Refractivity: 49.7163 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61-62 °C/3 mmHg(lit.)
• Flash Point: 177.8 °F; 81 °C
• Density: 0.866 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.416(lit.)
• Organoleptic: wine-like; fruity

Safety Information

• RTECS: MO6950000
• German water hazard class: 2
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%
• Grade: Kosher; NI
• Linear Formula: CH3(CH2)4CO2(CH2)3CH3

DETAILS

Sigma Aldrich - W220108

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