CAS No.109-25-1,ISO-AMYL-HEPTANOATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	109-25-1
Name:	ISO-AMYL-HEPTANOATE

Formula:	C₁₂H₂₄O₂
Molecular Weight:	200.321
Synonyms:	Heptanoicacid, isopentyl ester (8CI);3-Methylbutyl heptanoate;Isopentyl heptanoate;
EINECS:	203-658-9
Density:	0.869 g/cm³
Boiling Point:	231.9 °C at 760 mmHg
Flash Point:	94 °C
PSA:	26.30000
LogP:	3.54610

Total:17 Page 1 of 1 1

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Specification

This chemical is called Heptanoic acid,3-methylbutyl ester, and its systematic name is 3-Methylbutyl heptanoate. With the molecular formula of C₁₂H₂₄O₂, its molecular weight is 200.32. The CAS registry number of the chemical is 109-25-1.

Other characteristics of Heptanoic acid,3-methylbutyl ester can be summarised as followings: (1)ACD/LogP: 4.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.78; (4)ACD/LogD (pH 7.4): 4.78; (5)ACD/BCF (pH 5.5): 2506.93; (6)ACD/BCF (pH 7.4): 2506.93; (7)ACD/KOC (pH 5.5): 9434.14; (8)ACD/KOC (pH 7.4): 9434.14; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.428; (14)Molar Refractivity: 59.37 cm³; (15)Molar Volume: 230.4 cm³; (16)Polarizability: 23.53×10^-24cm³; (17)Surface Tension: 28.3 dyne/cm; (18)Density: 0.869 g/cm³; (19)Flash Point: 94 °C; (20)Enthalpy of Vaporization: 46.85 kJ/mol; (21)Boiling Point: 231.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0609 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCCC(C)C)CCCCCC
2.InChI: InChI=1/C12H24O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h11H,4-10H2,1-3H3
3.InChIKey: AFCXVDRTNQNGHS-UHFFFAOYAO
4.Std. InChI: InChI=1S/C12H24O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h11H,4-10H2,1-3H3
5.Std. InChIKey: AFCXVDRTNQNGHS-UHFFFAOYSA-N