ChemFOnt: Showing chemical card for 2-Propyl-1-pentanol (CFc000075116)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 20:37:22 UTC

Chemfont ID

CFc000075116

Molecule Identification

Common Name

2-Propyl-1-pentanol

Definition

2-propyl-1-pentanol is classified as a member of the primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). 2-propyl-1-pentanol is considered to be a practically insoluble (in water) and an extremely weak acidic compound. 2-propyl-1-pentanol can be found in feces.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₈O

Average Molecular Weight

130.231

Monoisotopic Molecular Weight

130.1357652

IUPAC Name

2-propylpentan-1-ol

Traditional Name

2-propylpentan-1-ol

CAS Registry Number

Not Available

SMILES

CCCC(CO)CCC

InChI Identifier

InChI=1S/C8H18O/c1-3-5-8(7-9)6-4-2/h8-9H,3-7H2,1-2H3

InChI Key

LASHFHLFDRTERB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Feces (PMID: 24130822)

Source

Exogenous

Exogenous (HMDB: HMDB0094707)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.88 g/L	ALOGPS
logP	2.99	ALOGPS
logP	2.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	17.68	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	40.41 m³·mol⁻¹	ChemAxon
Polarizability	16.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0094707

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110137

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123543

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Propyl-1-pentanol (CFc000075116)

MOL for CFc000075116 (2-Propyl-1-pentanol)

3D MOL for CFc000075116 (2-Propyl-1-pentanol)

3D SDF for CFc000075116 (2-Propyl-1-pentanol)

3D-SDF for CFc000075116 (2-Propyl-1-pentanol)

PDB for CFc000075116 (2-Propyl-1-pentanol)

3D PDB for CFc000075116 (2-Propyl-1-pentanol)

SMILES for CFc000075116 (2-Propyl-1-pentanol)

INCHI for CFc000075116 (2-Propyl-1-pentanol)

Structure for CFc000075116 (2-Propyl-1-pentanol)

3D Structure for CFc000075116 (2-Propyl-1-pentanol)