Basic information
- CAS
141-14-0- Standard SMILES
CCC(=O)OCCC(C)CCC=C(C)C- InChIKey
POPNTVRHTZDEBW-UHFFFAOYSA-N- Molecular formula
- C13H24O2
- Average molar mass
- 212.33 g/mol
- Monoisotopic mass
- 212.17763001
Overview
Citronellyl propionate is a carboxylic ester.
Names & identifiers
- Preferred name
- Citronellyl propionate
- IUPAC
- 3,7-dimethyloct-6-enyl propanoate
- English name
- CITRONELLYL PROPIONATE
- Molecular formula
- C13H24O2
- Molecular weight
- 212.33
Names & synonyms
Citronellyl propionate141-14-0Citronellyl propanoate6-Octen-1-ol, 3,7-dimethyl-, 1-propanoate6-Octen-1-ol, 3,7-dimethyl-, propanoate6-Octen-1-ol, 3,7-dimethyl-, propionate3,7-Dimethyl-6-octen-1-yl propionateFEMA No. 23163,7-Dimethyl-6-octen-1-ol propanoateCitronellyl propionate (natural)DTXSID80471873,7-Dimethyl-6-octen-1-yl propanoate
Show more names
FEMA 2316Citronellyl PropCitronellylpropionatcitronellylpropanoateCitronellol propionateCitronellyl propianoateCitronellyl n-proprionateCitronellyl propionate(kosher)
(1)-3,7-Dimethyloct-6-enyl propionateEINECS 205-461-3EINECS 278-466-1Propionic acid, ester with citronellol3,7-dimethyloct-6-en-1-yl propanoateAI3-2435887R1092U7JDTXCID6027187
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 203
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
FragrancesFragrance Ingredient (Citronellyl propionate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.877-0.886
Flavoring AgentsEU Flavoring substances
Solubility
miscible with alcohol, most fixed oils; insoluble in water
1 ml in 4 ml 80% alcohol gives clear soln (in ethanol)
Boiling Point242 °C
Refractive Index1.443-1.449
Physical Descriptioncolourless liquid/fruity-rosy odour
Physicochemical properties
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 99.2% (1638 of 1651) of all reports.
Not Classified
Aggregated GHS information provided per 1651 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 6-Octen-1-ol, 3,7-dimethyl-, propanoate
Regulation (EC) No 1831/2003 (amended)
6-Octen-1-ol, 3,7-dimethyl-, propanoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 6-Octen-1-ol, 3,7-dimethyl-, propanoate: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RH3487500
- Toxicity
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1973).
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-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
General Manufacturing Information6-Octen-1-ol, 3,7-dimethyl-, 1-propanoate: ACTIVE
Applications
OccurrenceReported found in tomato.
UsesCitronellyl Propionate is a synthetic flavoring agent that is a mod- erately stable, colorless liquid of light rose-fruity odor. it is practi- cally insoluble in water but is miscible with alcohol. it is stored in glass or tin containers. it has application in baked goods, candy, beverages, and ice cream at 3–19 ppm.
Preparation methods
PreparationBy direct esterification of citronellol with propionic acid under azeotropic conditions on using propionic anhydride.
Upstream & downstream products
Upstream raw materials
Suppliers69 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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