Basic information
- CAS
97-89-2- Standard SMILES
CC(C)=CCCC(C)CCOC(=O)C(C)C- InChIKey
ZGPPERKMXSGYRK-UHFFFAOYSA-N- Molecular formula
- C14H26O2
- Average molar mass
- 226.35 g/mol
- Monoisotopic mass
- 226.19328007
Overview
Citronellyl isobutyrate is a carboxylic ester.
Names & identifiers
- Preferred name
- Citronellyl isobutyrate
- IUPAC
- 3,7-dimethyloct-6-enyl 2-methylpropanoate
- English name
- CITRONELLYL ISOBUTYRATE
- Molecular formula
- C14H26O2
- Molecular weight
- 226.35
Names & synonyms
Citronellyl isobutyrate97-89-2PROPANOIC ACID, 2-METHYL-, 3,7-DIMETHYL-6-OCTENYL ESTERFEMA No. 23133,7-Dimethyloct-6-enyl isobutyrate3,7-dimethyloct-6-en-1-yl 2-methylpropanoate3,7-dimethyloct-6-enyl 2-methylpropanoate3,7-Dimethyl-6-octen-1-yl isobutyrateIsobutyric acid, 3,7-dimethyl-6-octenyl ester5RZR3JKW1PDTXSID7052652Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octen-1-yl ester
Show more names
FEMA 2313RHODINYL ISOBUTYRATECITRONELLYLISOBUTYRATCITRONELLYLISOBUTYRATEFCCCITRONELLYL 2-METHYLPROPIONATE3,7-Dimethyloct-6-enylisobutyratCITRONELLYL ISOBUTYRATE USP/EP/BP
Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenylNSC-46148DTXCID4031225RefChem:126598202-616-73,7-Dimethyl-7-octen-1-yl isobutyrateCitronellyl 2-methylpropanoate3,7-Dimethyloct-6-en-1-yl isobutyrate
Database identifiers
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 225
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesSurface tension
FragrancesFragrance Ingredient (Citronellyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.870-0.880
Flavoring AgentsEU Flavoring substances
Solubility
miscible with alcohol, chloroform, ether, most fixed oils; insoluble in water
1 ml in 6 ml 80% alcohol gives clear soln (in ethanol)
Boiling Point
249.00 °C. @ 760.00 mm Hg
249 °C
Refractive Index1.440-1.448
Physical Description
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 > 99.9% (1633 of 1634) of all reports.
Not Classified
Aggregated GHS information provided per 1634 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester
REACH registered substance: 3,7-dimethyloct-6-enyl isobutyrate (EC: 202-616-7)
Propanoic acid, 2-methyl-, 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 - Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319
- REACH Registrations
- Inactive
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
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 InformationPropanoic acid, 2-methyl-, 3,7-dimethyl-6-octen-1-yl ester: ACTIVE
Applications
OccurrenceReported in Ceylon citronella oil.
Usesflavors and fragrances
Preparation methods
PreparationBy direct esterification of citronellol with isobutyric acid via azeotropic conditions or using isobutyric anhydride.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海麦克林生化科技股份有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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