Prenyl benzoate
Basic information
- CAS
5205-11-8- Standard SMILES
CC(C)=CCOC(=O)c1ccccc1- InChIKey
INVWRXWYYVMFQC-UHFFFAOYSA-N- Molecular formula
- C12H14O2
- Average molar mass
- 190.24 g/mol
- Monoisotopic mass
- 190.09937969
Overview
Prenyl benzoate is a benzoate ester.
Names & identifiers
- Preferred name
- Prenyl benzoate
- IUPAC
- 3-methylbut-2-enyl benzoate
- English name
- Benzoic acid 3-methyl-2-butenyl ester
- Molecular formula
- C12H14O2
- Molecular weight
- 190.24
Names & synonyms
Prenyl benzoate5205-11-83-Methyl-2-butenyl benzoate3-Methylbut-2-enyl benzoate3-methylbut-2-en-1-yl benzoate2-BUTEN-1-OL, 3-METHYL-, BENZOATEDTXSID8047131Benzoic acid, 3-methyl-2-butenyl esterEINECS 225-998-7PRENYL BENZOATE [FHFI]O577ZIE86G2-Buten-1-ol, 3-methyl-, 1-benzoate
Show more names
PROFLORA3-Methyl-2-butenylbenzoatBENZOIC ACID PRENYL ESTER3-Methylbut-2-enylbenzoate3-methyl-2-buten-1-obenzoatebenzoicacidmethylbutenylester2-Buten-1-ol,3-methyl-,benzoate
FEMA NO. 4203BRN 2046710DTXCID6027131RefChem:868479225-998-71207440Benzoic Acid 3-Methyl-2-butenyl EsterMFCD00036570
Database identifiers
- CAS
5205-11-8- PubChem CID
- 21265
- DTXSID
DTXSID8047131- ChEMBL
CHEMBL2260710- ChEBI
CHEBI:184557- UNII
- O577ZIE86G
- EC Number
- 225-998-7
- Nikkaji
- J235.998G
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 208
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3-Methyl-2-butenyl benzoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.016-1.025
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point109-111 °C (2 mm Hg)
Refractive Index1.514-1.521
Physical DescriptionColourless liquid; Sweet, balsamic odour with tea-like quality and natural connotations
Physicochemical properties
- Boiling point
- 107 °C · 107 °C / 2.3mmHg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 86.1% (236 of 274) of all reports.
H411 (13.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 274 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Buten-1-ol, 3-methyl-, benzoate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Buten-1-ol, 3-methyl-, benzoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Buten-1-ol, 3-methyl-, benzoate: Environment tier I assessment
Hazard Classes and CategoriesAquatic Chronic 2 (13.9%)
Safety data
- wgk
- WGK 2
- tsca
- TSCA listed
- rtecs
- EM9473900
- hs_code
- 2916399090
- risk_code
- 50
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- N
- safety_code
- 61
- Storage Class
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2-Buten-1-ol, 3-methyl-, 1-benzoate: ACTIVE
Applications
OccurrenceReported used in Cascarilla bark oil (0.03%), ylang ylang oil I, Cananga odorata Hook. f. and Thomas. (0.11%), ylang ylang oil II, Cananga odorata Hook. f. and Thomas. (0.25%), ylang ylang oil III (0.27%).
Usesflavors and fragrances
Additional notes
DefinitionChEBI: Prenyl benzoate is a benzoate ester.
Suppliers
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Related reactions
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Compound notes
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