propyl heptanoate

• ChemBase ID: 138421
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCCCC(=O)OCCC
• Canonical SMILES: CCCCCCC(=O)OCCC
• InChI: InChI=1S/C10H20O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-9H2,1-2H3
• InChIKey: UWZVPQKWYFZLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl heptanoate
• IUPAC Traditional name: heptanoic acid propyl ester
• Synonyms: n-Propyl heptylate; Propyl heptanoate; 庚酸正丙酯; 庚酸丙酯

Database IDs

• CAS Number: 7778-87-2
• EC Number: 231-917-6
• MDL Number: MFCD00048897
• PubChem SID: 24901413; 162232677
• PubChem CID: 229377
• FEMA ID: 2948
• Council of Europe Number: 367
• Flavis Number: 9.095

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

• Melting Point: -64 °C(lit.)
• Boiling Point: 208 °C(lit.)
• Flash Point: 170 °F; 77 °C
• Density: 0.869 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.417(lit.)
• Organoleptic: green; wine-like; fatty; fruity

Safety Information

• German water hazard class: 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Linear Formula: CH3(CH2)5CO2CH2CH2CH3