Heptanal (YMDB01704)

Identification

YMDB ID

YMDB01704

Name

Heptanal

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

Heptanal, also known as enanthal or N-heptaldehyde, 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. Thus, heptanal is considered to be a fatty aldehyde. Heptanal exists in all eukaryotes, ranging from yeast to plants to humans. Based on a literature review a significant number of articles have been published on Heptanal.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

1-Heptaldehyde
1-Heptanal
Enanthal
Enanthaldehyde
Enanthic aldehyde
Enanthole
Heptaldehyde
heptan-1-al
Heptanaldehyde
Heptyl aldehyde
Kohlenstoff
n-Heptaldehyde
n-Heptanal
n-Heptylaldehyde
Oenanthal
Oenanthaldehyde
Oenanthic aldehyde
Oenanthol
Aldehyde C-7
Heptylaldehyde
N-C6H13CHO
Aldehyde C7
FEMA 2540
Oenanthole
Heptanal

CAS number

111-71-7

Weight

Average: 114.1855
Monoisotopic: 114.10446507

InChI Key

FXHGMKSSBGDXIY-UHFFFAOYSA-N

InChI

InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3

IUPAC Name

heptanal

Traditional IUPAC Name

heptanal

Chemical Formula

C₇H₁₄O

SMILES

CCCCCCC=O

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
Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty aldehyde (CHEBI:34787 )
Fatty aldehydes (LMFA06000001 )
an <i>n</i>-alkanal (CPD-7620 )

Physical Properties

State

Liquid

Charge

Melting point

-43.3 °C

Experimental Properties

Property	Value	Reference
Water Solubility	1.25 mg/mL at 25 oC [SUZUKI,T (1991)]	PhysProp
LogP	Not Available	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	1.34 g/L	ALOGPS
logP	2.59	ALOGPS
logP	2.1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	17.79	ChemAxon
pKa (Strongest Basic)	-6.9	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	5	ChemAxon
Refractivity	34.75 m³·mol⁻¹	ChemAxon
Polarizability	14.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Flavour/Odour	Source
Aldehydic	FDB008048
Citrus	FDB008048
Fat	FDB008048
Fatty	FDB008048
Fresh	FDB008048
Green	FDB008048
Herbal	FDB008048
Ozone	FDB008048
Rancid	FDB008048
Wine-lee	FDB008048

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-183283cb2427145b7678	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-aedf02ade0aa5bd82d71	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-a85809c1e2c6b7471781	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9000000000-d026c39b0c01ca9d12ee	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-183283cb2427145b7678	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-aedf02ade0aa5bd82d71	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-a85809c1e2c6b7471781	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9000000000-d026c39b0c01ca9d12ee	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9000000000-721c1006ed41ad91802f	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-4900000000-66f451ed07dec07dc2bd	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-9300000000-f683fbeaae9661c3375f	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-62e7748838e417c074ba	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-242e518285d8711c88d3	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4900000000-2b9ed46fa89f52e6874e	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-614ce9045eac88449a8a	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-9000000000-e5c26cac568c7e70be7f	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-0497fb39284b3eae18e7	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-7f7db6b93b3268b34898	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-87ba7764343ecec4c93f	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4900000000-baad9901fa250e031cb5	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-8ffddb005d2cb639ad09	JSpectraViewer
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-781fd8622d3cd4023d6f	JSpectraViewer \| MoNA
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	34787
HMDB ID	HMDB0031475
Pubchem Compound ID	8130
Kegg ID	C14390
ChemSpider ID	7838
FOODB ID	FDB008048
Wikipedia ID	Heptanal
BioCyc ID	Not Available

Structure for #<Compound:0xa99a2320>