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Herbac

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Name

Herbac

EINECS 246-799-1
CAS No. 25304-14-7 Density 0.875 g/cm3
PSA 17.07000 LogP 2.79180
Solubility N/A Melting Point N/A
Formula C10H18O Boiling Point 202.8 °C at 760 mmHg
Molecular Weight 154.252 Flash Point 82 °C
Transport Information N/A Appearance Colorless liquid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 25304-14-7 (Herbac) Hazard Symbols N/A
Synonyms

Ketone,3,3-dimethylcyclohexyl methyl (8CI);1-(3,3-Dimethylcyclohexyl)ethanone;1-Acetyl-3,3-dimethylcyclohexane;3,3-Dimethylcyclohexyl methyl ketone;Herbac;

Article Data 13

Herbac Specification

The Herbac, with CAS registry number 25304-14-7, has the systematic name of 1-(3,3-dimethylcyclohexyl)ethanone. And its IUPAC name is the same one. The main use of this chemical is for the allocation of cosmetic flavor. This chemical can be prepared by dihydromyrcene, methanoic acid and Boron trifluoride. After cyclizing of these chemicals, hydrolyzing and the oxidation of chromium trioxide, you can get Herbac.

Physical properties of Herbac: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.94; (4)ACD/LogD (pH 7.4): 2.94; (5)ACD/BCF (pH 5.5): 100.17; (6)ACD/BCF (pH 7.4): 100.17; (7)ACD/KOC (pH 5.5): 941.33; (8)ACD/KOC (pH 7.4): 941.33; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.437; (14)Molar Refractivity: 46.19 cm3; (15)Molar Volume: 176.1 cm3; (16)Polarizability: 18.31×10-24cm3; (17)Surface Tension: 26.7 dyne/cm; (18)Enthalpy of Vaporization: 43.9 kJ/mol; (19)Vapour Pressure: 0.287 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C1CC(C)(C)CCC1)C
(2)InChI: InChI=1/C10H18O/c1-8(11)9-5-4-6-10(2,3)7-9/h9H,4-7H2,1-3H3
(3)InChIKey: DXIWBWIDAYBUDF-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C10H18O/c1-8(11)9-5-4-6-10(2,3)7-9/h9H,4-7H2,1-3H3
(5)Std. InChIKey: DXIWBWIDAYBUDF-UHFFFAOYSA-N

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