Showing Compound Octanal (FDB003339)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:45 UTC

Update date

2020-09-17 15:31:09 UTC

Primary ID

FDB003339

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Octanal

Description

Caprylaldehyde also known as Octanal, or aldehyde C8, belongs to the class of organic compounds known as medium-chain aldehydes, which are aldehydes with a chain length between 6 and 12 carbon atoms. Octanal is a fatty aldehyde lipid molecule. It is produced by hydroformylation of heptene and the dehydrogenation of 1-octanol ( doi:10.1002/14356007.a01_321.pub2 ). Caprylaldehyde is very hydrophobic, practically insoluble in water, and relatively neutral. Octanal is colorless or lightly yellow tinged fragrant liquid with a fruit-like (green, orange, rose, coconut) odor and a waxy, citrus or fruity taste. It occurs naturally in citrus (such as blood orange, lime, mandarin, orange) and other oils from bergamot, blood orange, lime, lemon, grapefruit, orange peel and yuzu peel. Caprylaldehyde is found in carrot root, celery shoot and leaf, ceylon cinnamon leaf, rose and witch hazel leaf ( http://www.thegoodscentscompany.com/data/rw1000251.html#tooccur). It is used commercially as a component in perfumes and in flavor production for the food industry. It is also used as a raw material for surfactants, for conditioners, for disinfectants and for plasticizers. It is used as an oil base for lubricants of synthetic resin and for emulsifiers of emulsion polymerization. Octanal is also used as a material for creams and ointments. Additionally, octanal is used as a masking agent, a perfuming agent and a viscosity controlling agent in the food and cosmetic industry.

CAS Number

124-13-0

Structure

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

Synonyms

Synonym	Source
1-Caprylaldehyde	ChEBI
1-Octaldehyde	ChEBI
1-Octanal	ChEBI
1-Octylaldehyde	ChEBI
Aldehyde C-8	ChEBI
C-8 Aldehyde	ChEBI
Caprylaldehyd	ChEBI
Caprylaldehyde	ChEBI
Caprylic aldehyde	ChEBI
Kaprylaldehyd	ChEBI
N-Caprylaldehyde	ChEBI
N-Octaldehyde	ChEBI
N-Octanal	ChEBI
N-Octyl aldehyde	ChEBI
N-Octylal	ChEBI
Octan-1-al	ChEBI
Octanaldehyde	ChEBI
Octanoic aldehyde	ChEBI
Octylaldehyd	ChEBI
Octylaldehyde	ChEBI
Oktanal	ChEBI
Oktylaldehyd	ChEBI
Aldehyde C8	HMDB
Antifoam-LF	HMDB
Octaldehyde	HMDB
Octanal	MeSH
Antifoam-lf	HMDB
Capryl aldehyde	biospider
FEMA 2797	db_source
N-Caprylic aldehyde	biospider
Octyl aldehyde	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	3.19	ALOGPS
logP	2.54	ChemAxon
logS	-2.6	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	6	ChemAxon
Refractivity	39.35 m³·mol⁻¹	ChemAxon
Polarizability	16.45 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

Chemical Formula

C8H16O

IUPAC name

octanal

InChI Identifier

InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

InChI Key

NUJGJRNETVAIRJ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCC=O

Average Molecular Weight

128.212

Monoisotopic Molecular Weight

128.120115134

Classification

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:17935 )
Fatty aldehydes (C01545 )
Fatty aldehydes (LMFA06000028 )
an <i>n</i>-alkanal (CPD-371 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Animal

Biological location:

Subcellular:

Biofluid and excreta:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 74.94%; H 12.58%; O 12.48%	DFC
Melting Point	-23 oC
Boiling Point	Bp20 72°	DFC
Experimental Water Solubility	0.56 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 0.82	DFC
Refractive Index	n26D 1.4167	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-23d54ae7b45c372a7325	2015-03-01	View Spectrum
GC-MS	Octanal, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-fe177a98511039e9f7a6	Spectrum
GC-MS	Octanal, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-5116ccc02f51ccb0e86a	Spectrum
GC-MS	Octanal, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-b395bc62397f2d3ead7d	Spectrum
GC-MS	Octanal, non-derivatized, GC-MS Spectrum	splash10-000x-9000000000-70ec440a61fb95915131	Spectrum
GC-MS	Octanal, non-derivatized, GC-MS Spectrum	splash10-000i-9200000000-f67b980d2d2a991b2179	Spectrum
GC-MS	Octanal, non-derivatized, GC-MS Spectrum	splash10-000i-9300000000-2f4aa9d5b7cd47e5d002	Spectrum
GC-MS	Octanal, non-derivatized, GC-MS Spectrum	splash10-0udi-4970000000-957d3c05049cd98e4df4	Spectrum
GC-MS	Octanal, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-fe177a98511039e9f7a6	Spectrum
GC-MS	Octanal, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-5116ccc02f51ccb0e86a	Spectrum
GC-MS	Octanal, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-b395bc62397f2d3ead7d	Spectrum
GC-MS	Octanal, non-derivatized, GC-MS Spectrum	splash10-000x-9000000000-70ec440a61fb95915131	Spectrum
GC-MS	Octanal, non-derivatized, GC-MS Spectrum	splash10-000i-9200000000-f67b980d2d2a991b2179	Spectrum
GC-MS	Octanal, non-derivatized, GC-MS Spectrum	splash10-000i-9300000000-2f4aa9d5b7cd47e5d002	Spectrum
GC-MS	Octanal, non-derivatized, GC-MS Spectrum	splash10-0udi-4970000000-957d3c05049cd98e4df4	Spectrum
Predicted GC-MS	Octanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0adl-9000000000-e3eb771931f18e535c7b	Spectrum
Predicted GC-MS	Octanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Octanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-052f-9000000000-afbedb8b18342773ec25	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-052f-9000000000-5116ccc02f51ccb0e86a	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HP 5970) , Positive	splash10-052f-9000000000-e20fdcbb6710ee07f303	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-000x-9000000000-70ec440a61fb95915131	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03di-5900000000-bfe65c70c387eb909dfe	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-e4de633fb7345cb25ac3	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-9600000000-ffa4810bd6f0997adbe2	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-0663d075e83465e0b94a	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-54dee15774147b509eee	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-3900000000-0c41e22b27b06ecc562d	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-7cb58e4c39970a374f81	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-e8448bc978ba2df6edde	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2900000000-6d2914c732c6d3bc363a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mo-9000000000-e50228b21fdc354e7b1e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-9000000000-834db11e54f8e63184e9	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-35e82065f007831a2582	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-2e7e4295287c08d9ab42	2021-09-25	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, methanol, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, methanol, experimental)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB01140

CRC / DFC (Dictionary of Food Compounds) ID

CWB57-S:CWB57-S

EAFUS ID

2747

Dr. Duke ID

OCTYL-ALDEHYDE|OCTAN-1-AL|OCTANAL|N-OCTANAL

BIGG ID

Not Available

KNApSAcK ID

C00030880

HET ID

OYA

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

124-13-0

GoodScent ID

rw1000251

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
perfumery	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
fat	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
soap	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
lemon	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
green	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
aldehydic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange peel	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.