3-octanol

Compound Structure:

Synonyms:

3-OCTANOL;Octan-3-ol;589-98-0;1-Ethylhexanol;Amyl ethyl carbinol;Ethyl-n-amylcarbinol;Ethylamylcarbinol;Octanol-3;Ethyl amyl carbinol;Amylethylcarbinol;D-n-Octanol;20296-29-1;3-Octyl Alcohol;dl-3-Octanol;n-Octan-3-ol;(S)-3-Octanol

Compound ID:

NMPC-374

PubChem ID:

11527

Molecular Formula:

C8H18O

Canonical SMILES:

CCCCCC(CC)O

InChIKey:

NMRPBPVERJPACX-UHFFFAOYSA-N

About the compound:

Octan-3-ol, a secondary alcohol, is essentially an octane molecule where a hydroxy group is attached at the 3rd position. This compound plays crucial roles as both a human metabolite and a plant metabolite. In chemical terms, it is classified as an octanol and specifically falls into the category of secondary alcohols. Additionally, 3-Octanol is a natural substance naturally occurring in various organisms, including Origanum syriacum and Origanum sipyleum.

GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 28 of 29 companies (only ~ 3.4% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	130.23 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Exact Mass	130.135765193 g/mol
Monoisotopic Mass	130.135765193 g/mol
Topological Polar Surface Area	20.2Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	52.5
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	colourless liquid with a strong, oily-nutty, herbaceous odour
Boiling Point	173.00 to 175.00 °C. @ 760.00 mm Hg
Melting Point	-45.00 °C. @ 760.00 mm Hg
Density	0.817-0.824
Solubility	soluble in alcohol, ether; insoluble in water

Source: PubChem

Source Species:

Tecoma stans

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