Showing Compound (S)-Perillaldehyde (FDB014789)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:28 UTC

Update date

2019-11-26 03:10:45 UTC

Primary ID

FDB014789

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(S)-Perillaldehyde

Description

Constituent of Perilla nankinensis and gingergrass oils Perillaldehyde, or perilla aldehyde, is a natural organic compound found most abundantly in the annual herb perilla, but also in a wide variety of other plants and essential oils. It is a monoterpenoid containing an aldehyde functional group.; Perillaldehyde, or perilla aldehyde, is a natural organic compound found most abundantly in the perennial herb perilla, but also in a wide variety of other plants and essential oils. It is a monoterpenoid containing an aldehyde functional group. (S)-Perillaldehyde is found in herbs and spices.

CAS Number

2111-75-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(-)-perillaldehyde	biospider
(4S)-p-Mentha-1,8-dien-7-al	biospider
(S)-(-)-Perillaldehyde	biospider
(S)-4-Isopropenyl-1-cyclohexene-1-carboxaldehyde	biospider
1,8-p-Menthadien-7-al	biospider
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-	biospider
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, (4S)-	biospider
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, (S)-	biospider
1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-	biospider
1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-, (S)-(-)-	biospider

Showing 1 to 10 of 32 entries

Predicted Properties

Property	Value	Source
logP	2.25	ChemAxon
pKa (Strongest Basic)	-4.3	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	2	ChemAxon
Refractivity	47.27 m³·mol⁻¹	ChemAxon
Polarizability	17.62 Å³	ChemAxon
Number of Rings	1	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

C10H14O

IUPAC name

(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde

InChI Identifier

InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3

InChI Key

RUMOYJJNUMEFDD-UHFFFAOYSA-N

Isomeric SMILES

[H]C(=O)C1=CCC(CC1)C(C)=C

Average Molecular Weight

150.221

Monoisotopic Molecular Weight

150.104465071

Classification

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

p-menthane monoterpenoid (CHEBI:86938 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp10 104-105°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	3.13	GRIFFIN,S ET AL. (1999)
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 79.96%; H 9.39%; O 10.65%	DFC
Melting Point	< 25 oC
Optical Rotation	[a]20D -145.8	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-93f536e9e8fea0a3f499	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-5900000000-782526b3813e79dfb68f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxu-9100000000-0dd1165ad555b037ef42	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-200f98d44579ee015dd3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-bb22a8402cb0094ac050	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-3900000000-fe4501ac4f2041d44592	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

15421

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB03647

CRC / DFC (Dictionary of Food Compounds) ID

JXJ69-R:JVV19-W

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

40121

KNApSAcK ID

C00010871

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

18031-40-8

GoodScent ID

rw1023571

SuperScent ID

Not Available

Wikipedia ID

Perillyl aldehyde

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
cherry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grassy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mint	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spice	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