butyl heptanoate

• ChemBase ID: 138524
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: CCCCCCC(=O)OCCCC
• Canonical SMILES: CCCCCCC(=O)OCCCC
• InChI: InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3
• InChIKey: YPQSPODHFDGVAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl heptanoate
• IUPAC Traditional name: butyl heptanoate
• Synonyms: Butyl heptanoate; 庚酸丁酯

Database IDs

• CAS Number: 5454-28-4
• EC Number: 226-707-6
• MDL Number: MFCD00048898
• PubChem SID: 24900911; 162232779
• PubChem CID: 21596
• FEMA ID: 2199
• Council of Europe Number: 363
• Flavis Number: 9.091

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: -67.5 °C(lit.)
• Boiling Point: 226 °C(lit.)
• Flash Point: 188.6 °F; 87 °C
• Density: 0.863 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.421(lit.)
• Organoleptic: apple; marigold; herbaceous

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, 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%
• Linear Formula: CH3(CH2)5CO2(CH2)3CH3