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1H-Indene, octahydro-

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Name

1H-Indene, octahydro-

EINECS 207-813-1
CAS No. 496-10-6 Density 0.882 g/cm3
Solubility Melting Point
Formula C9H16 Boiling Point 161 °C at 760 mmHg
Molecular Weight 124.2233 Flash Point 37.3 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 496-10-6 (1H-Indene, octahydro-) Hazard Symbols
Synonyms

Hexahydroindane;

 

1H-Indene, octahydro- Specification

The 1H-Indene, octahydro-, with the CAS registry number of 496-10-6, is also known as Hexahydroindane. Its EINECS registry number is 207-813-1. This chemical's molecular formula is C9H16 and molecular weight is 124.22. What's more, its IUPAC name is 2,3,3α,4,5,6,7,7α-octahydro-1H-indene.

Physical properties about the 1H-Indene, octahydro- are: (1)ACD/LogP: 4.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.37; (4)ACD/LogD (pH 7.4): 4.37; (5)ACD/BCF (pH 5.5): 1229.62; (6)ACD/KOC (pH 5.5): 5665.74; (7)ACD/KOC (pH 7.4): 5665.74; (8)#H bond acceptors: 0; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 0; (11)Polar Surface Area: 0 Å2; (12)Index of Refraction: 1.474; (13)Molar Refractivity: 39.55 cm3; (14)Molar Volume: 140.6 cm3; (15)Surface Tension: 29.9 dyne/cm; (16)Density: 0.882 g/cm3; (17)Flash Point: 37.3 °C; (18)Enthalpy of Vaporization: 38.12 kJ/mol; (19)Boiling Point: 161 °C at 760 mmHg; (20)Vapour Pressure: 3.02 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce 1-(1-Acetyl-2,3,4,5,6,7-hexahydro-inden-3a-yl)-ethanone. This reaction needs reagent Aluminium chloride . Meanwhile, it needs solvent CH2Cl2. The reaction time is 95 min with reaction temperature of 34 - 36 °C. The yield is about 31 %.

The 1H-Indene, octahydro- can react with Acetyl chloride to get 1-(1-Acetyl-2,3,4,5,6,7-hexahydro-inden-3α-yl)-ethanone

You can still convert the following datas into molecular structure:
(1) SMILES: C1CCC2CCCCC12
(2) InChI: InChI=1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2
(3) InChIKey: BNRNAKTVFSZAFA-UHFFFAOYAI

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