Perillyl acetate

HCID 61780

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 15111-96-3
Standard SMILES: C=C(C)C1CC=C(COC(C)=O)CC1
InChIKey: WTXBCFKGCNWPLS-UHFFFAOYSA-N
Molecular formula: C12H18O2
Average molar mass: 194.27 g/mol
Monoisotopic mass: 194.13067982

Overview

Perillyl acetate has been reported in Leonurus japonicus, Citrus iyo, and other organisms with data available.

Names & identifiers

Preferred name: Perillyl acetate
IUPAC: (4-prop-1-en-2-ylcyclohexen-1-yl)methyl acetate
English name: Dihydro cuminyl acetate
Molecular formula: C12H18O2
Molecular weight: 194.27

Names & synonyms

Perillyl acetatePerilla acetatep-Mentha-1,8-dien-7-yl acetate1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, acetate(4-prop-1-en-2-ylcyclohexen-1-yl)methyl acetate1,8-P-Menthadien-7-yl acetateEINECS 239-162-44-(1-Methylvinyl)cyclohex-1-ene-1-methyl acetate4-Isopropenyl-1-cyclohexene carbinyl acetateUNII-7P95D01XYJ7P95D01XYJ4-(1-Methylethenyl)-1-cyclohexene-1-methyl acetate

Show more names

Perillylacetatel-perillyl acetate(S)-PERILLYL ACETATEDihydro cuminyl acetatep-Mentha-1,8-dien-7-ylacetatep-Mentha-1,8-dien-7-ol,acetatePARA-MENTHA-1,8-DIEN-7-YLACETATE(4-Isopropenyl-1-cyclohexenyl)methanol acetate

Perilla alcohol, acetate(4-Isopropenyl-1-cyclohexen-1-yl)methyl acetate[4-(PROP-1-EN-2-YL)CYCLOHEX-1-EN-1-YL]METHYL ACETATE1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, 1-acetateDTXSID4051740FEMA 3561Cyclohex-1-ene-1-methanol-4-(1-methylethenyl)-acetateP-MENTHA-1,8-DIEN-7-YL ACETATE [FHFI]

Database identifiers

CAS: 15111-96-3
PubChem CID: 61780
DTXSID: DTXSID4051740
UNII: 7P95D01XYJ
EC Number: 239-162-4
Nikkaji: J241.400G

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 263

Experimental & physicochemical properties

FragrancesFragrance Ingredient (p-Mentha-1,8-dien-7-yl acetate) -> IFRA transparency List

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.972-0.980

Flavoring AgentsEU Flavoring substances

Solubility · 3 items

very slightly

Insoluble in water; soluble in oils

Miscible at room temperature (in ethanol)

Boiling Point · 2 items

218.00 to 223.00 °C. @ 760.00 mm Hg

218-223 °C

Physicochemical properties

Boiling point: 123 · 123-126 °C(Press: 13 Torr)
Density: 0.9785 g/cm3 · 0.9785 g/cm3
FEMA: 3561 · 3561 | P-MENTHA-1,8-DIEN-7-YL ACETATE
FLAVIS Number: 9.278 · 09.278 | p-Mentha-1,8-dien-7-yl acetate
Specific Gravity: 0.985 · 0.985
Odor: 100 % · at 100.00 %. fruity dried fruit phenolic green geranium woody spicy herbal floral
Odor Type: fruity
JECFA Number: 975 · 975
Cosmetics Ingredients Functions: PERFUMING
LogP: 3.61 · 3.61
Substances Added to Food (formerly EAFUS): PERILLYL ACETATE
FDA UNII: 7 P95D01XYJ · 7P95D01XYJ
EPA Substance Registry System: 1 · 1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, acetate (15111-96-3)
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (116 of 116) of all reports.

Not Classified

Aggregated GHS information provided per 116 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: 1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, acetate

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, acetate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, acetate: Environment tier I assessment

Hazard Classes and CategoriesNot Classified

Safety data

tsca: TSCA listed

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

Uses & manufacturing

Use Classification · 6 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, 1-acetate: ACTIVE

Applications · 2 items

OccurrenceReported present in tangerine, orange, bitter orange and lemon peel oils, bergamot oil and grapefruit juice.

UsesDihydrocuminyl acetate has been suggested for use in perfumery, e. g. in the reconstruction of certain essential oils (Bergamot, etc.). It Finds some use in flavor compositions, mainly as a component of artificial Spearmint, and in Spice and condiment flavor blends.