ContaminantDB: PERILLALDEHYDE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:21:39 UTC

Update Date

2016-11-09 01:09:52 UTC

Accession Number

CHEM007121

Identification

Common Name

PERILLALDEHYDE

Class

Small Molecule

Description

An aldehyde that is cyclohex-1-ene-1-carbaldehyde substituted by a prop-1-en-2-yl group at position 4.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(1-Methylethenyl)-1-cyclohexene1-carboxyaldehyde	ChEBI
p-Mentha-1,8-dien-7-al	ChEBI
Perillal	ChEBI
Perillaldehyde	ChEBI
Perillic aldehyde	ChEBI
Perillylaldehyde	ChEBI
(-)-Perillaldehyde	HMDB
1,8-P-Menthadien-7-al	HMDB
1-Perillaldehyde	HMDB
4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde	HMDB
4-Isopropenylcyclohex-1-enecarbaldehyde	HMDB
Dihydrocuminyl aldehyde	HMDB
DL-Perillaldehyde(for perfumery)	HMDB
FEMA no. 3557	HMDB
L-Perillaldehyde	HMDB
P-Mentha-1,8-dien-7-al (natural)	HMDB
Para-mentha-1,8-dien-7-al	HMDB
Perilla aldehyde	HMDB, MeSH
4-Mentha-1,8-dien-7-al	MeSH, HMDB
Perillaldehyde, (+)-isomer	MeSH, HMDB

Chemical Formula

C₁₀H₁₄O

Average Molecular Mass

150.221 g/mol

Monoisotopic Mass

150.104 g/mol

CAS Registry Number

2111-75-3

IUPAC Name

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

Traditional Name

(+)-perillaldehyde

SMILES

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

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

Chemical Taxonomy

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

aldehyde (CHEBI:15421 )
Menthane monoterpenoids (C02576 )
Cyclic monoterpenes (C02576 )
Menthane monoterpenoids (LMPR0102090010 )
a small molecule (CPD-1084 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.58 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.25	ChemAxon
logS	-2.4	ALOGPS
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	17.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-005c-9700000000-a9b7244cc2e7179fa706	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9400000000-a85682020d5afcb60c38	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-016r-9200000000-489825eb61952c9dac22	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-005c-9700000000-a9b7244cc2e7179fa706	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9400000000-34a520c15ee51fc09bad	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-0udi-0900000000-2d5f1aa73b10c86e86fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-0udi-0900000000-6a0c50ecfd39bc2355f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-0udi-1900000000-18ab37b64accb9eebc8a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0udi-1900000000-ff41ee428ac18fd92479	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0udi-2900000000-cc26f9d1f830b389dd6e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0udi-3900000000-b569eb4964b8859e157c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-0ue9-3900000000-fc9bee20ab6457dc41d6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-0zgl-6900000000-e4bd19c8534ad8a4170a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-0kal-9800000000-7ae871e55ee7d93e3fd4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, positive	splash10-0a5c-9500000000-20075ac27a31f7c011ff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-0kyl-9300000000-606866a64c1614c828b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 11V, positive	splash10-00ou-9300000000-b59e349c4aa0f5f0f8b6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, positive	splash10-00or-9200000000-20bc7958608312a537f3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-001i-2900000000-9efa35448eaa560e0b58	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-004i-9000000000-becd5fe890a229f54bb3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-001i-9000000000-faa2f39a1de11fcce372	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-0a4i-4900000000-ff8554bb207ef1e44294	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-004i-9000000000-46d4cee1b5ac630ba9b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, positive	splash10-004i-9000000000-791c4364189bf936d4c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-93f536e9e8fea0a3f499	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-5900000000-782526b3813e79dfb68f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxu-9100000000-0dd1165ad555b037ef42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-200f98d44579ee015dd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-bb22a8402cb0094ac050	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-3900000000-fe4501ac4f2041d44592	Spectrum