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Cyclohexanemethanol

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Name

Cyclohexanemethanol

EINECS 202-857-8
CAS No. 100-49-2 Density 0.913 g/cm3
Solubility Melting Point -43oC
Formula C7H14O Boiling Point 181.1 °C at 760 mmHg
Molecular Weight 114.19 Flash Point 71.1 °C
Transport Information Appearance Colorless liquid
Safety 23-24/25 Risk Codes
Molecular Structure Molecular Structure of 100-49-2 (Hexahydrobenzyl alcohol) Hazard Symbols
Synonyms

(Hydroxymethyl)cyclohexane;Cyclohexanecarbinol;Cyclohexylcarbinol;Cyclohexylmethylalcohol;NSC 5288;

 

Cyclohexanemethanol Consensus Reports

Reported in EPA TSCA Inventory.

Cyclohexanemethanol Specification

The Hexahydrobenzyl alcohol is an organic compound with the formula C7H14O. The IUPAC name of this chemical is cyclohexylmethanol. With the CAS registry number 100-49-2, it is also named as 1,2,3, 6-Tetrahydrobenzaldehyde. The product's category is Alcohol Aldehyde & Acid Series. Besides, it is a colorless liquid, which should be stored in a cool and ventilated place. It is an organic synthesis intermediate.

Physical properties about Hexahydrobenzyl alcohol are: (1)ACD/LogP: 1.87; (2)ACD/LogD (pH 5.5): 1.87; (3)ACD/LogD (pH 7.4): 1.87; (4)ACD/BCF (pH 5.5): 15.59; (5)ACD/BCF (pH 7.4): 15.59; (6)ACD/KOC (pH 5.5): 248.55; (7)ACD/KOC (pH 7.4): 248.55; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 9.23 Å2; (12)Index of Refraction: 1.454; (13)Molar Refractivity: 33.89 cm3; (14)Molar Volume: 125 cm3; (15)Polarizability: 13.43×10-24cm3; (16)Surface Tension: 33.7 dyne/cm; (17)Density: 0.913 g/cm3; (18)Flash Point: 71.1 °C; (19)Enthalpy of Vaporization: 48.58 kJ/mol; (20)Boiling Point: 181.1 °C at 760 mmHg; (21)Vapour Pressure: 0.254 mmHg at 25°C.

Preparation: this chemical can be prepared by cyclohexanecarbonyl chloride. This reaction is a kind of Reduction. It will need reagent Bu3SnH, Ph3P, catalyst InCl3 and solvent tetrahydrofuran. The reaction time is 2 hours with reaction temperature of 20 °C. The yield is about 62%.



Uses of Hexahydrobenzyl alcohol: it can be used to produce acetic acid cyclohexylmethyl ester at temperature of 25 - 30 °C. It will need reagent Woelm-200-N alumina with reaction time of 1 hour. The yield is about 85%.

You can still convert the following datas into molecular structure:
(1)SMILES: OCC1CCCCC1
(2)InChI: InChI=1/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2
(3)InChIKey: VSSAZBXXNIABDN-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2
(5)Std. InChIKey: VSSAZBXXNIABDN-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 250mg/kg (250mg/kg)   National Technical Information Service. Vol. AD277-689,

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