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Propyl heptanoate

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Propyl heptanoate

EINECS 231-917-6
CAS No. 7778-87-2 Density 0.874 g/cm3
PSA 26.30000 LogP 2.91000
Solubility soluble in most organic solvents; insoluble in water Melting Point -64 °C(lit.)
Formula C10H20O2 Boiling Point 206.8 °C at 760 mmHg
Molecular Weight 172.268 Flash Point 76.7 °C
Transport Information N/A Appearance Colorless liquid with grape fruity odor
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 7778-87-2 (Propyl heptanoate) Hazard Symbols N/A
Synonyms

NSC 23045;Propyl heptanoate;heptanoic acid, propyl ester;

Article Data 5

Propyl heptanoate Specification

The Heptanoic acid, propylester, with the CAS registry number 7778-87-2 and EINECS registry number 231-917-6, has the systematic name and IUPAC name of propyl heptanoate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C10H20O2.

The characteristics of Heptanoic acid, propylester are as followings: (1)ACD/LogP: 3.90; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.422; (8)Molar Refractivity: 50.15 cm3; (9)Molar Volume: 197 cm3; (10)Polarizability: 19.88×10-24cm3; (11)Surface Tension: 28.3 dyne/cm; (12)Density: 0.874 g/cm3; (13)Flash Point: 76.7 °C; (14)Enthalpy of Vaporization: 44.3 kJ/mol; (15)Boiling Point: 206.8 °C at 760 mmHg; (16)Vapour Pressure: 0.233 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCCC)CCCCCC
(2)InChI: InChI=1/C10H20O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-9H2,1-2H3
(3)InChIKey: UWZVPQKWYFZLLW-UHFFFAOYAS

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