Encyclopedia / Organic Intermediate / Pharmaceutical Intermediates / Laboratory Chemicals

Cyclohexanemethanol

CAS：100-49-2
MW:114.18546
MF：C7H14O

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: Cyclohexanemethanol

1.2 Synonyms: (Hydroxymethyl)cyclohexane; Benzyl Alcohol Impurity 6; Cyclohexanecarbinol; Cyclohexylcarbinol; cyclohexyl-methano; Cyclohexylmethanol; Cyclohexylmethyl alcohol; Hexahydrobenzyl alcohol; hexahydro-benzylalcoho; Methanol, cyclohexyl-; NSC 5288; RARECHEM AL BD 0002; USAF do-49; usafdo-49;

1.3 CAS No.: 100-49-2

1.4 CID: 7507

1.5 EINECS: 202-857-8

1.6 Molecular Formula: C7H14O

1.7 Inchi: InChI=1S/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2

1.8 InChkey: VSSAZBXXNIABDN-UHFFFAOYSA-N

1.9 Canonical Smiles: C1CCC(CC1)CO

1.10 Isomers Smiles: C1CCC(CC1)CO

2. Properties

2.1 Solubility: Soluble in Ether, Alcohols.

2.2 Appearance: clear to yellow liquid

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: Colorless liquid

2.5 pKa: 15.17±0.10(Predicted)

2.6 Water Solubility: soluble in Ether, Alcohols.

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 Description: Cyclohexanemethanol (CAS 100-49-2) is a colorless liquid with a mild, sweet odor. Its basic structure consists of a cyclohexane ring with a hydroxyl group attached. This chemical is soluble in water, ethanol, and ether. It has a boiling point of 161-163°C and a density of 0.96 g/mL. Cyclohexanemethanol is flammable and can form explosive mixtures with air. It reacts with oxidizing agents and acids, and can undergo esterification and oxidation reactions.

Applicable Fields
Pharmaceutical Industry: Cyclohexanemethanol is used as a solvent and intermediate in the synthesis of various pharmaceutical compounds. Its mechanism of action in this field involves facilitating the dissolution and reaction of different reactants.

Storage Conditions
Store in a cool, dry place.

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4. Safety and Handling

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: Poison by intraperitoneal route. When heated to decomposition it emits acrid smoke and irritating vapors.
Safety Statements about Hexahydrobenzyl alcohol (100-49-2):
S22 Do not breathe dust.
S24/25: Avoid contact with skin and eyes.
Attention:
1. Storage: Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
2. Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well ventilated area. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Avoid contact with heat, sparks and flame. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.

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4.3 Specification: Colorless liquid
Safety Statements:23-24/25
23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
24/25:Avoid contact with skin and eyes

4.4 Toxicity

ipr-mus LD50:250 mg/kg

NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD277-689 .

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 400 MHz in CDCl3

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : CCl4 solution

IR : liquid film

LIQUID

LIQUID (NEAT)

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

100-49-2Total: 115 Synthesis Route

93-89-0 203 Suppliers

100-49-2 138 Suppliers

98-89-5 162 Suppliers

100-49-2 138 Suppliers

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8. Precursor and Product

precursor:

98-89-5

93-58-3

100-51-6

55-21-0

110-83-8

93-89-0

65-85-0

712-50-5

product:

98-89-5

3309-27-1

2611-02-1

766-05-2

1072-95-3

2043-61-0

1192-37-6

3218-01-7

1122-56-1

2550-36-9

9. Computed Properties

Molecular Weight：114.18546g/mol
Molecular Formula：C₇H₁₄O
Compound Is Canonicalized：True
Exact Mass：1.9
XLogP3-AA：114.104465066
Monoisotopic Mass：114.104465066
Complexity：55.4
Rotatable Bond Count：1
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：20.2
Heavy Atom Count：：8
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADQCggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10.Other Information

Usage: Cyclohexanemethanol used as solvents, fuels . It is also used in pharmaceuticals, plasticizers, surfactants, lubricants, ore floatation agents, hydraulic fluids, and detergents.

Mesh Entry Terms: cyclohexanemethanol

Manufacturing Info: Cyclohexanemethanol: ACTIVE

11. Toltal 128 Suppliers View more

Hebei Yanxi Chemical Co.,Ltd

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Tel: Update Time:2024/11/14

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Jinlan Pharm-Drugs Technology Co., Limited

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Tel: Update Time:2024/08/08

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Amitychem Corporation

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Dayang Chem (Hangzhou) Co., Ltd.

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Henan Tianfu Chemical Co.,Ltd

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12. Related Questions

: What are the applications and synthesis methods of Cyclohexanemethanol?Background and OverviewThere are few domestic literature reports on the synthesis methods and applications of Cyclohexanemethanol, but there are many reports on its synthesis methods and applications ..; How to prepare Cyclohexanemethanol?Background and overview[1] Cyclohexanemethanol has similar chemical properties to other alcohols and can undergo oxidation, esterification, etherification, halogenation reactions, etc. Cyclohexanemeth..

13. Realated Product Infomation