ChemFOnt: Showing chemical card for 2,6-Dimethyl-5-heptenal, 9CI (CFc000335075)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:27:24 UTC

Chemfont ID

CFc000335075

Molecule Identification

Common Name

2,6-Dimethyl-5-heptenal, 9CI

Definition

(±)-2,6-dimethyl-5-heptenal, also known as 2,6-dimethylhept-5-en-1-al or dimethyl heptenal, is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, (±)-2,6-dimethyl-5-heptenal is considered to be a fatty aldehyde lipid molecule (±)-2,6-dimethyl-5-heptenal is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Within the cell, (±)-2,6-dimethyl-5-heptenal is primarily located in the membrane (predicted from logP).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,6-Dimethylhept-5-en-1-al	HMDB
2,6-DMH	HMDB
Dimethyl heptenal	HMDB

Chemical Formula

C₉H₁₆O

Average Molecular Weight

140.2227

Monoisotopic Molecular Weight

140.120115134

IUPAC Name

2,6-dimethylhept-5-enal

Traditional Name

2,6-dimethylhept-5-en-1-al

CAS Registry Number

106-72-9

SMILES

CC(CCC=C(C)C)C=O

InChI Identifier

InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3

InChI Key

YGFGZTXGYTUXBA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty aldehydes (LMFA06000127 )

Functional Ontology

Sweet

Disposition

Source

Exogenous

Exogenous (HMDB: HMDB0031834)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.22 g/L	ALOGPS
logP	2.69	ALOGPS
logP	2.52	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	15.8	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	44.72 m³·mol⁻¹	ChemAxon
Polarizability	17.16 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

HMDB0031834

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008513

KNApSAcK ID

Not Available

Chemspider ID

54976

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61016

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,6-Dimethyl-5-heptenal, 9CI (CFc000335075)

MOL for CFc000335075 (2,6-Dimethyl-5-heptenal, 9CI)

3D MOL for CFc000335075 (2,6-Dimethyl-5-heptenal, 9CI)

3D SDF for CFc000335075 (2,6-Dimethyl-5-heptenal, 9CI)

3D-SDF for CFc000335075 (2,6-Dimethyl-5-heptenal, 9CI)

PDB for CFc000335075 (2,6-Dimethyl-5-heptenal, 9CI)

3D PDB for CFc000335075 (2,6-Dimethyl-5-heptenal, 9CI)

SMILES for CFc000335075 (2,6-Dimethyl-5-heptenal, 9CI)

INCHI for CFc000335075 (2,6-Dimethyl-5-heptenal, 9CI)

Structure for CFc000335075 (2,6-Dimethyl-5-heptenal, 9CI)

3D Structure for CFc000335075 (2,6-Dimethyl-5-heptenal, 9CI)