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CAS No.: | 10032-13-0 |
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Name: | HEXYL ISOVALERATE STANDARD FOR GC |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C11H22O2 |
Molecular Weight: | 186.294 |
Synonyms: | 3-Methyl-butanoicacihexylester;Hexyl 3-methylbutanoate; |
EINECS: | 233-105-7 |
Density: | 0.87 g/cm3 |
Melting Point: | -63.1°C (estimate) |
Boiling Point: | 214.2 °C at 760 mmHg |
Flash Point: | 82.9 °C |
Solubility: | Insoluble in water |
Appearance: | Colorless liquid with fruitee |
PSA: | 26.30000 |
LogP: | 3.15600 |
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The Butanoic acid,3-methyl-,hexyl ester, with the CAS registry number of 10032-13-0, is also known as 3-Methyl-butanoicacihexylester. It belongs to the product categories of Alpha Sort; Chemical Class; E-LAnalytical Standards; EstersAlphabetic; H; HA -HT;Volatiles/ Semivolatiles; Alphabetical Listings; Flavors and Fragrances; G-H. Its EINECS registry number is 233-105-7. The molecular formula of this chemical is C11H22O2 and its molecular weight is 186.29118. What's more, its IUPAC name is Hexyl 3-methylbutanoate. In addition, it can be used as food flavor.
Physical properties about Butanoic acid,3-methyl-,hexyl ester are: (1)ACD/LogP: 4.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.24; (4)ACD/LogD (pH 7.4): 4.24; (5)ACD/BCF (pH 5.5): 989.27; (6)ACD/BCF (pH 7.4): 989.27; (7)ACD/KOC (pH 5.5): 4848.95; (8)ACD/KOC (pH 7.4): 4848.95; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.425; (14)Molar Refractivity: 54.74 cm3; (15)Molar Volume: 213.9 cm3; (16)Polarizability: 21.7×10-24 cm3; (17)Surface Tension: 27.9 dyne/cm; (18)Density: 0.87 g/cm3; (19)Flash Point: 82.9 °C; (20)Enthalpy of Vaporization: 45.05 kJ/mol; (21)Boiling Point: 214.2 °C at 760 mmHg; (22)Vapour Pressure: 0.158 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCCCC)CC(C)C
(2) InChI: InChI=1/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3
(3) InChIKey: RSDDTPVXLMVLQE-UHFFFAOYAT