ChemFOnt: Showing chemical card for (+/-)-1-Hepten-3-ol (CFc000282747)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:23 UTC

Chemfont ID

CFc000282747

Molecule Identification

Common Name

(+/-)-1-Hepten-3-ol

Definition

(+/-)-1-hepten-3-ol is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl) (+/-)-1-hepten-3-ol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (+/-)-1-hepten-3-ol is an acrylate, green, and metallic tasting compound found in pot marjoram, which makes (+/-)-1-hepten-3-ol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₁₄O

Average Molecular Weight

114.1855

Monoisotopic Molecular Weight

114.10446507

IUPAC Name

hept-1-en-3-ol

Traditional Name

hept-1-en-3-ol

CAS Registry Number

4938-52-7

SMILES

CCCCC(O)C=C

InChI Identifier

InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3

InChI Key

PZKFYTOLVRCMOA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Secondary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Exogenous (HMDB: HMDB0303231)

Food

Herb and spice

Herb

Pot marjoram (FooDB: FOOD00123)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.09 g/L	ALOGPS
logP	2.05	ALOGPS
logP	2.04	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	17.49	ChemAxon
pKa (Strongest Basic)	-1.7	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	4	ChemAxon
Refractivity	35.57 m³·mol⁻¹	ChemAxon
Polarizability	14.19 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

HMDB0303231

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009551

KNApSAcK ID

Not Available

Chemspider ID

19802

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (+/-)-1-Hepten-3-ol (CFc000282747)

MOL for CFc000282747 ((+/-)-1-Hepten-3-ol)

3D MOL for CFc000282747 ((+/-)-1-Hepten-3-ol)

3D SDF for CFc000282747 ((+/-)-1-Hepten-3-ol)

3D-SDF for CFc000282747 ((+/-)-1-Hepten-3-ol)

PDB for CFc000282747 ((+/-)-1-Hepten-3-ol)

3D PDB for CFc000282747 ((+/-)-1-Hepten-3-ol)

SMILES for CFc000282747 ((+/-)-1-Hepten-3-ol)

INCHI for CFc000282747 ((+/-)-1-Hepten-3-ol)

Structure for CFc000282747 ((+/-)-1-Hepten-3-ol)

3D Structure for CFc000282747 ((+/-)-1-Hepten-3-ol)