ChemFOnt: Showing chemical card for 2-Heptyl acetate (CFc000282510)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:56 UTC

Chemfont ID

CFc000282510

Molecule Identification

Common Name

2-Heptyl acetate

Definition

2-heptyl acetate is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 2-heptyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-heptyl acetate can be found in cloves, which makes 2-heptyl acetate a potential biomarker for the consumption of this food product. Heptyl acetate is used as a fruit essence flavoring in foods and as a scent in perfumes. It has a woody, fruity, rumlike odor and a spicy, floral taste with a soapy, fatty texture .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methylhexyl acetic acid	Generator
2-Heptyl acetic acid	Generator

Chemical Formula

C₉H₁₈O₂

Average Molecular Weight

158.241

Monoisotopic Molecular Weight

158.13067982

IUPAC Name

heptan-2-yl acetate

Traditional Name

heptan-2-yl acetate

CAS Registry Number

None

SMILES

CCCCCC(C)OC(C)=O

InChI Identifier

InChI=1S/C9H18O2/c1-4-5-6-7-8(2)11-9(3)10/h8H,4-7H2,1-3H3

InChI Key

VJYWBLDDQZIGJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302994)

Food

Herb and spice

Spice

Cloves (FooDB: FOOD00179)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	3.41	ALOGPS
logP	2.55	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.91 m³·mol⁻¹	ChemAxon
Polarizability	19.1 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

HMDB0302994

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007187

KNApSAcK ID

Not Available

Chemspider ID

72273

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

80018

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Heptyl acetate (CFc000282510)

MOL for CFc000282510 (2-Heptyl acetate)

3D MOL for CFc000282510 (2-Heptyl acetate)

3D SDF for CFc000282510 (2-Heptyl acetate)

3D-SDF for CFc000282510 (2-Heptyl acetate)

PDB for CFc000282510 (2-Heptyl acetate)

3D PDB for CFc000282510 (2-Heptyl acetate)

SMILES for CFc000282510 (2-Heptyl acetate)

INCHI for CFc000282510 (2-Heptyl acetate)

Structure for CFc000282510 (2-Heptyl acetate)

3D Structure for CFc000282510 (2-Heptyl acetate)