heptyl butanoate

• ChemBase ID: 108488
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: CCCCCCCOC(=O)CCC
• Canonical SMILES: CCCCCCCOC(=O)CCC
• InChI: InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3
• InChIKey: JPQHLIYIQARLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptyl butanoate
• IUPAC Traditional name: butanoic acid, heptyl ester
• Synonyms: Heptyl butyrate; HEPTYL BUTYRATE; 丁酸庚酯

Database IDs

• CAS Number: 5870-93-9
• EC Number: 227-526-5
• MDL Number: MFCD00048908
• PubChem SID: 162094440; 24901137
• PubChem CID: 62592
• FEMA ID: 2549
• Council of Europe Number: 504
• Flavis Number: 9.166

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7252579
• LogD (pH = 7.4): 3.7252579
• Log P: 3.7252579
• Molar Refractivity: 54.3173 cm^3
• Polarizability: 21.753212 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -58 °C; -58 °C(lit.)
• Boiling Point: 225-226 °C; 225-226 °C(lit.)
• Flash Point: 195.8 °F; 91 °C (195 °F ); 91 °C
• Density: 0.864 g/mL at 25 °C; 0.864 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4215(lit.)
• Organoleptic: green; sweet

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: EK7876000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: FG; Kosher
• Linear Formula: CH3CH2CH2CO2(CH2)6CH3

DETAILS

Sigma Aldrich - W254908

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