PERILLALDEHYDE (CED0008730)

Record Information

Version

1.0

Creation Date

2016-05-19 02:21:39 UTC

Update Date

2026-04-17 16:02:58 UTC

Accession Number

CHEM007121

Identification

Common Name

PERILLALDEHYDE

Class

Small Molecule

Description

PERILLALDEHYDE belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the formula C10H14O and an average molecular weight of 150.22 g/mol. Industrially, it is utilized as a fragrance, deodorizer, softener, conditioner, flavouring, and nutrient. The substance is released from or found in twelve recorded sources across various categories. Within food, food processing, and cookware, it is associated with food contact materials, fermentation processes for beer, the preparation of vinegar, wort, and wine or sparkling wine, among one other source. In the realm of household cleaning and consumer products, it is found in soap detergents, bleaching agents, and tobacco smoke filters. It is also recorded in household items such as coins and badges, as well as in building and construction materials like tents or canopies. Exposure routes for the compound include touch, inhalation, and oral contact. Regarding plastics, perillaldehyde is present in polyethylene terephthalate and is released in polystyrene and polypropylene.

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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	Yes	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	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-005c-9700000000-a9b7244cc2e7179fa706	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-014i-9400000000-a85682020d5afcb60c38	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-016r-9200000000-489825eb61952c9dac22	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-005c-9700000000-a9b7244cc2e7179fa706	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-000f-9400000000-34a520c15ee51fc09bad	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0900000000-2d5f1aa73b10c86e86fd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0900000000-6a0c50ecfd39bc2355f1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-1900000000-18ab37b64accb9eebc8a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-1900000000-ff41ee428ac18fd92479	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-2900000000-cc26f9d1f830b389dd6e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-3900000000-b569eb4964b8859e157c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0ue9-3900000000-fc9bee20ab6457dc41d6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0zgl-6900000000-e4bd19c8534ad8a4170a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0kal-9800000000-7ae871e55ee7d93e3fd4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a5c-9500000000-20075ac27a31f7c011ff	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0kyl-9300000000-606866a64c1614c828b5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00ou-9300000000-b59e349c4aa0f5f0f8b6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00or-9200000000-20bc7958608312a537f3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-2900000000-9efa35448eaa560e0b58	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-9000000000-becd5fe890a229f54bb3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-9000000000-faa2f39a1de11fcce372	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-4900000000-ff8554bb207ef1e44294	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-9000000000-46d4cee1b5ac630ba9b8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-9000000000-791c4364189bf936d4c3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0900000000-a373a98a8b0e6febbe8a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0900000000-9b7437aa8953a55f2777	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0900000000-2fa27226cb34146f0acb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0900000000-ea7be217ce9ad866ef76	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01b9-0900000000-b93638fb28e0e15ef72f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00xr-1900000000-a579a148ca10d0396e72	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-1900000000-7e88c465d12fe644428e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fk9-0900000000-d2a4b6e3e6cd0de03e4b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-9000000000-55b436f3eb3bb76e57dd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-9000000000-bfaa758829f5d8fbd70c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0ac0-1900000000-55ced8f76bcbc96c01fa	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-2900000000-38e31c5a7245a0b3d074	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0900000000-b2040db1d66b983ae9b0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0900000000-446d8030d08be153127a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0900000000-5c1d201a1311b7cbb6db	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0900000000-6adf4ac9a013b28af082	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-053r-1900000000-fe939ffa6337029ed927	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-053r-1900000000-e589057a8970b2920e4b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a59-2900000000-6c467251ee5df1029d7e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-4900000000-8d0d1d79d40ee82d95f2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4l-6900000000-23b145ffedba4a339081	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a6u-9700000000-a13f25ca93309e93697a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-05ox-9400000000-9f8f3adf4eabf924dbd3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00mo-9200000000-fa51ad20f49852673f39	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-4900000000-a99e9346f63eeb3a91cf	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-9000000000-46d4cee1b5ac630ba9b8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1900000000-93f536e9e8fea0a3f499	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-5900000000-782526b3813e79dfb68f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uxu-9100000000-0dd1165ad555b037ef42	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-200f98d44579ee015dd3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-bb22a8402cb0094ac050	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0159-3900000000-fe4501ac4f2041d44592	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-22917433edc8ad9dbc2e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006t-0900000000-1ca8784585e8bef14f58	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0690-4900000000-6774307f7edf133786a6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-2900000000-63579574ff739d0f5e26	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00nf-9200000000-c4b35a4c90a29678c6db	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-9000000000-145eecf8544f40dba3eb	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2662.0	Log mg/kg	[1500:4700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
233	Brushes	Personal care & cosmetics	Not Available
490		Personal care & cosmetics	Not Available
494	Food contact materials	Food, food processing & cookware	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
550	Preparation Of Wort	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
570	Badges	Household items	Not Available
571	Coins	Household items	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 2	E9PTA2	Rattus norvegicus	Predicted (SEA)	3.97031
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	1852.42
Click to view 3D structure	Pyruvate kinase PKM	P52480	Mus musculus	Predicted (SEA)	1.94623
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	4028.15
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit beta-2	P47870	Humans	Predicted (SEA)	14.3243
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	3769.46
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7297.98
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	3400.61
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	6879.61
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	3719.17
Click to view 3D structure	Heat sensitive channel TRPV3	Q4QYD9	Rattus norvegicus	Predicted (SEA)	5.52729
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	7379.25
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	1979.32
Click to view 3D structure	Glycine receptor subunit alpha-2	P22771	Rattus norvegicus	Predicted (SEA)	1.16774
Click to view 3D structure	Ornithine aminotransferase, mitochondrial	P04181	Humans	Predicted (SEA)	30.9061
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	7290.74
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7658.96
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	7235.54
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	6823.72
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 8	Q8R455	Rattus norvegicus	Predicted (SEA)	1209.7
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	7299.38
Click to view 3D structure	Phospholipase A2	B7UUK1	Apis mellifera	Predicted (SEA)	3.73676
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7631.64
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	142.698
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	78.2385