Prenyl acetate (HCID 14489)

Names & identifiers

Preferred name: Prenyl acetate
IUPAC: 3-methylbut-2-enyl acetate
English name: Prenyl acetate
Molecular formula: C7H12O2
Molecular weight: 128.17

Names & synonyms

Prenyl acetate1191-16-83,3-Dimethylallyl acetate3-Methyl-2-butenyl acetateIsopent-2-enyl acetate3-methylbut-2-enyl acetateDimethylallyl acetate2-BUTEN-1-OL, 3-METHYL-, ACETATE3-Methyl-2-buten-1-ol, acetate2-Buten-1-ol, 3-methyl-, 1-acetateDTXSID9047128I7KOV03HGS

Show more names

3-METHYL-2-BUTEN-1-YL ACETATEPRENYLACETATSorbate esterISOPENTY CETATEVERTENOL-ACETATE3-methyl-2-butenyldimethylallylacetatePRENYL ACETATE 98+%

EINECS 214-730-41-acetoxy-3-methyl-2-buteneBRN 1746265.gamma.,.gamma.-Dimethylallyl acetatePRENYL ACETATE [FHFI]DTXCID7027128FEMA NO. 4202EC 214-730-4

Database identifiers

CAS: 1191-16-8
PubChem CID: 14489
DTXSID: DTXSID9047128
ChEMBL: CHEMBL3560443
ChEBI: CHEBI:173486
UNII: I7KOV03HGS
EC Number: 214-730-4
Nikkaji: J70.099A

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 121

Experimental & physicochemical properties

LogP1.650

Density0.911-0.922

Solubility · 2 items

Practically insoluble to insoluble in water

Soluble (in ethanol)

Boiling Point · 2 items

151.00 to 152.00 °C. @ 752.00 mm Hg

148-149 °C

Refractive Index1.424-1.428

Physical Description · 3 items

Dry Powder; Liquid; Liquid; CBI

Liquid

Colourless liquid; Natural green apple banana aroma

Physicochemical properties

Melting point: -62.68 °C · -62.68°C (estimate)
Boiling point: 151 · 151-152 °C752 mm Hg(lit.)
Density: 0.917 g/mL · 0.917 g/mL at 25 °C(lit.)
vapor pressure: 2.6 hPa · 2.6hPa at 20℃
FEMA: 4202 · 4202 | PRENYL ACETATE
refractive index: 20 · n20/D 1.43(lit.)
FLAVIS Number: 9.692 · 09.692 | Prenyl acetate
Flash point: 121 °F · 121 °F
storage temp.: Sealed in dry,Room Temperature
solubility: 2 O: · H2O: insoluble
color: Colorless to Almost colorless
Specific Gravity: 0.917 · 0.917
Odor: 1 % · at 1.00 % in propylene glycol. sweet fresh banana fruity jasmin ripe heliotrope balsam
Odor Type: fruity
biological source: synthetic
Water Solubility: 4.3 g/L · 4.3g/L at 20℃
JECFA Number: 1827 · 1827
Major Application: flavors and fragrances
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
InChIKey: XXIKYCPRDXIMQM-UHFFFAOYSA-N
SMILES: CC(=O)OC\C=C(\C)C
LogP: 2 at · 2 at 23℃
CAS DataBase Reference: 1191 · 1191-16-8(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): PRENYL ACETATE
EWG's Food Scores: 1 · 1
FDA UNII: 7 KOV03HGS · I7KOV03HGS
NIST Chemistry Reference: 2 · 2-Buten-1-ol, 3-methyl-, acetate(1191-16-8)
EPA Substance Registry System: 2 · 2-Buten-1-ol, 3-methyl-, acetate (1191-16-8)
UNSPSC Code: 12164502 · 12164502
NACRES: 21 · NA.21
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 303 · H303-H226
Precautionary statements: 241 · P241-P280a-P501a-P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Risk Statements: 10 · 10
Safety Statements: 16 · 16-24/25
RIDADR: 3272 · UN 3272 3/PG 3
WGK Germany: 2 · 2
RTECS: 9473700 · EM9473700
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29153900 · 29153900
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1901 reports by companies from 4 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 5 items

Chemical: 2-Buten-1-ol, 3-methyl-, acetate

Regulation (EC) No 1831/2003 (amended)

2-Buten-1-ol, 3-methyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Buten-1-ol, 3-methyl-, 1-acetate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 13-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12791

2-Buten-1-ol, 3-methyl-, acetate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (> 99.9%)

Regulatory information

Regulatory Information · 5 items

Chemical: 2-Buten-1-ol, 3-methyl-, acetate

Regulation (EC) No 1831/2003 (amended)

2-Buten-1-ol, 3-methyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Buten-1-ol, 3-methyl-, 1-acetate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 13-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12791

2-Buten-1-ol, 3-methyl-, acetate: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
tsca: TSCA listed
rtecs: EM9473700
ridadr: UN 3272 3/PG 3
hs_code: 29153900
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02
safety_code: 16-24/25
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H303-H226
REACH Registrations: Active
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P241-P280a-P501a-P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm；Extracellular；Membrane

Uses & manufacturing

U.S. Production2023: 8,500,000 - <10,000,000 lb；2022: 8,500,000 - <10,000,000 lb；2021: 8,500,000 - <10,000,000 lb；2020: 8,500,000 - <10,000,000 lb

Consumer UsesFragrance

Industry UsesFragrance

Household ProductsInformation on 39 consumer products that contain Prenyl Acetate in the following categories is provided:；• Auto Products；• Inside the Home；• Personal Care

Use Classification · 3 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2 items

Soap, Cleaning Compound, and Toilet Preparation Manufacturing；All Other Chemical Product and Preparation Manufacturing

2-Buten-1-ol, 3-methyl-, 1-acetate: ACTIVE

Applications

OccurrenceReported found in ylang ylang oil (0.33%), ylang ylang oil I, Cananga odorata Hook.f. and Thomas. (0.89%), ylang ylang oil II, Cananga odorata Hook. f. and Thomas. (0.08%), ylang ylang oil III (0.02%)

UsesPrenyl Acetate is a volatile constituent found in blue-colored hybrid tea rose flowers.