2-Butyl-1-octanol

2-Butyl-1-octanol
Compound Structure:
Synonyms: 2-BUTYL-1-OCTANOL;2-Butyloctan-1-ol;3913-02-8;2-Butyloctanol;Butyloctanol;1-Octanol, 2-butyl-;2-Butyloctyl alcohol;5-(Hydroxymethyl)undecane;2-Butyl-1-n-octanol
Compound ID: NMPC-223
PubChem ID:

19800
Molecular Formula: C12H26O
Canonical SMILES: CCCCCCC(CCCC)CO
InChIKey: XMVBHZBLHNOQON-UHFFFAOYSA-N
About the compound:

2-butyl-1-octanol is a primary alcohol, specifically a fatty alcohol, which is a type of long-chain aliphatic alcohol. It is derived from 1-octanol, a straight-chain octane derivative, by the substitution of a butyl group at position 2. Fatty alcohols like this compound are commonly found in various natural sources, including plants and animals. In this case, 2-butyl-1-octanol is naturally occurring and has been found in sources such as Vitis vinifera (grapevine), Solanum lycopersicum (tomato), and Bos taurus (cattle). It has also been observed as a metabolite in cancer metabolism. This compound plays a role in various biological and metabolic processes, and its presence in different organisms may have specific functions or implications in those systems.

GHS Hazard Statements

• H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

• H410 (41.56%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

• H411 (71.43%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

186.33 g/mol

XLogP3-AA

4.8

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

9

Exact Mass

186.198365449 g/mol

Monoisotopic Mass

186.198365449 g/mol

Topological Polar Surface Area

20.2Ų

Heavy Atom Count

13

Formal Charge

0

Complexity

91.1

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

1

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Colorless oily liquid with a sweet odor; [Sasol MSDS]

Boiling Point

145.00 to 149.00 °C. @ 760.00 mm Hg

Source: PubChem
Source Species: Synepalum dulcificum
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