1-Hexanol

1-Hexanol
Compound Structure:
Synonyms: 1-Hexanol;Hexan-1-ol;Hexyl alcohol; HEXANOL;n-Hexanol;n-Hexyl alcohol;Amylcarbinol;1-Hydroxyhexane;1-Hexyl alcohol;Caproyl alcohol;Pentylcarbinol;Caproic alcohol;n-Hexan-1-ol;C6 alcohol;Alcohol(C6)
Compound ID: NMPC-083
PubChem ID:

8103
Molecular Formula: C6H14O
Canonical SMILES: CCCCCCO
InChIKey: ZSIAUFGUXNUGDI-UHFFFAOYSA-N
About the compound:

N-hexanol is a transparent, colorless liquid with a flash point at 149 °F. It is less dense than water and does not dissolve in water. The vapors of N-hexanol are heavier than air. Hexan-1-ol, or 1-hexanol, is a primary alcohol in which a hydroxy group is attached to the first carbon atom of a hexane molecule. This compound plays a role as a plant metabolite and is categorized as a primary alcohol and a hexanol. It is found naturally in various organisms, including Eupatorium cannabinum and Vitisrotundifolia, based on available data. 1-Hexanol, also known as hexan-1-ol, is an organic alcohol characterized by a six-carbon chain and the chemical formula CH3(CH2)5OH. While it is slightly soluble in water, it is miscible with diethyl ether and ethanol. There are two other straight-chain isomers of 1-hexanol, namely 2-hexanol and 3-hexanol, which differ by the location of the hydroxyl group. Several isomeric alcohols share the formula C6H13OH. This compound is employed in the perfume industry for its aromatic properties.

https://en.wikipedia.org/wiki/1-Hexanol

GHS Hazard Statements

• H302: Harmful if swallowed [Warning Acute toxicity, oral]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

102.17 g/mol

XLogP3

2

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

4

Exact Mass

102.104465066 g/mol

Monoisotopic Mass

102.104465066 g/mol

Topological Polar Surface Area

20.2Ų

Heavy Atom Count

7

Formal Charge

0

Complexity

27.4

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

N-hexanol appears as a clear colorless liquid. Flash point 149 °F. Less dense thanwater  and insoluble in water. Vapors heavier than air.

Boiling Point

314.8 °F at 760 mmHg (USCG, 1999)

Melting Point

-48.3 °F (USCG, 1999)

Density

0.85 at 68 °F (USCG, 1999)

Solubility 

Sol in ethanol, acetone, chloroform; miscible with ether, benzene; slightly soluble in carbon tetrachloride

Vapor Pressure

38.78 mmHg (USCG, 1999)

          U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.

Source: PubChem
Source Species: Eucalyptus cloeziana
Hyparrhenia rufa
Mucuna pruriens
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