CAS No.31565-19-2,Isooctyl acetate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	31565-19-2
Name:	Isooctyl acetate

Formula:	C₁₀H₂₀O₂
Molecular Weight:	172.27
Synonyms:	Isooctanol,acetate (8CI);Isooctyl alcohol, acetate (6CI,7CI);Isooctyl acetate;
EINECS:	250-701-2
Density:	0.872 g/cm³
Melting Point:	-92ºC
Boiling Point:	195.7 °C at 760 mmHg
Flash Point:	71.4 °C

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Specification

This chemical is called Acetic acid, isooctylester, and its systematic name is 6-Methylheptyl acetate. With the molecular formula of C₁₀H₂₀O₂, its molecular weight is 172.27. The CAS registry number of the chemical is 31565-19-2.

Other characteristics of Acetic acid, isooctylester can be summarised as followings: (1)ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.71; (4)ACD/LogD (pH 7.4): 3.71; (5)ACD/BCF (pH 5.5): 390.38; (6)ACD/BCF (pH 7.4): 390.38; (7)ACD/KOC (pH 5.5): 2492.26; (8)ACD/KOC (pH 7.4): 2492.26; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.421; (14)Molar Refractivity: 50.11 cm³; (15)Molar Volume: 197.4 cm³; (16)Polarizability: 19.86×10^-24cm³; (17)Surface Tension: 27.4 dyne/cm; (18)Density: 0.872 g/cm³; (19)Flash Point: 71.4 °C; (20)Enthalpy of Vaporization: 43.19 kJ/mol; (21)Boiling Point: 195.7 °C at 760 mmHg; (22)Vapour Pressure: 0.413 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCCCCCC(C)C)C
2.InChI: InChI=1/C10H20O2/c1-9(2)7-5-4-6-8-12-10(3)11/h9H,4-8H2,1-3H3
3.InChIKey: DICUPLXUNISGAQ-UHFFFAOYAC
4.Std. InChI: InChI=1S/C10H20O2/c1-9(2)7-5-4-6-8-12-10(3)11/h9H,4-8H2,1-3H3
5.Std. InChIKey: DICUPLXUNISGAQ-UHFFFAOYSA-N