Basic information
- CAS
139-70-8- Standard SMILES
CC(C)=CCCC(C)CCOC(=O)Cc1ccccc1- InChIKey
CVJBFMVLVJZZMM-UHFFFAOYSA-N- Molecular formula
- C18H26O2
- Average molar mass
- 274.4 g/mol
- Monoisotopic mass
- 274.19328007
Names & identifiers
- Preferred name
- Citronellyl phenylacetate
- IUPAC
- 3,7-dimethyloct-6-enyl 2-phenylacetate
- English name
- FEMA 2315
- Molecular formula
- C18H26O2
- Molecular weight
- 274.4
Names & synonyms
Citronellyl phenylacetate139-70-8Citronellyl alpha-toluateFEMA No. 2315Benzeneacetic acid, 3,7-dimethyl-6-octenyl ester3,7-Dimethyl-6-octen-1-yl phenylacetate3,7-DIMETHYLOCT-6-EN-1-YL 2-PHENYLACETATE3,7-Dimethyl-6-octenyl benzeneacetateBenzeneacetic acid, 3,7-dimethyl-6-octen-1-yl esterEINECS 205-373-5UNII-HH43UJ4D76ACETIC ACID, PHENYL-, 3,7-DIMETHYL-6-OCTENYL ESTER
Show more names
FEMA 23154-Cresyl Phenylacetate Crystal3,7-Dimethyl-6-octylphenylacetate3,7-Dimethyl-6-octenylphenylacetat3,7-dimethyl-6-octenyl phenylacetate3,7-dimethyloct-6-enyl 2-phenylacetate3,7-dimethyloct-6-enyl 2-phenylethanoate
HH43UJ4D76PHENYLACETIC ACID, 3,7-DIMETHYL-6-OCTENYL ESTERDTXSID90861804CITRONELLYL .ALPHA.-TOLUATECITRONELLYL PHENYLACETATE [FHFI]6-OCTEN-1-OL, 3,7-DIMETHYL-, PHENYLACETATERefChem:126599DTXCID40810680
Database identifiers
- CAS
139-70-8- PubChem CID
- 8767
- DTXSID
DTXSID90861804- UNII
- HH43UJ4D76
- EC Number
- 205-373-5
- Nikkaji
- J74.799H
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 297
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (Citronellyl phenylacetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.958-0.960
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point
342.00 °C. @ 760.00 mm Hg
342 °C
Refractive Index1.492-1.510
Physical DescriptionColourless, somewhat viscous liquid; sweet-herbaceous-rosy, yet heavy and very tenacious odour, reminiscent of the petals of roses
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 100% (91 of 91) of all reports.
Not Classified
Aggregated GHS information provided per 91 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzeneacetic acid, 3,7-dimethyl-6-octenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetic acid, 3,7-dimethyl-6-octenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzeneacetic acid, 3,7-dimethyl-6-octenyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzeneacetic acid, 3,7-dimethyl-6-octen-1-yl ester: ACTIVE
Applications
UsesCitronellyl phenylacetate is used in flavor compositions for a variety of purposes: imitation Butter, Caramel, “Fruit, Honey, Rose, etc. and in Tobacco flavoring. Concentration in the finished product is usually mere traces (a few ppm).
Preparation methods
PreparationFrom Citronellol and Phenylacetyl chloride - or: by direct esterification of Citronellol with Phenylacetic acid using a catalyst under azeotropic conditions.
Upstream & downstream products
Upstream raw materials
Suppliers17 total
梯希爱（上海）化工贸易有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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