Citronellyl isovalerate
Basic information
- CAS
68922-10-1- Standard SMILES
CC(C)=CCCC(C)CCOC(=O)CC(C)C- InChIKey
WZTNQQJXPYEGAF-UHFFFAOYSA-N- Molecular formula
- C15H28O2
- Average molar mass
- 240.38 g/mol
- Monoisotopic mass
- 240.20893013
Overview
Citronellyl isovalerate is a carboxylic ester.
Names & identifiers
- Preferred name
- Citronellyl isovalerate
- IUPAC
- 3,7-dimethyloct-6-enyl 3-methylbutanoate
- English name
- CITRONELLYL ISOVALERATE
- Molecular formula
- C15H28O2
- Molecular weight
- 240.38
Names & synonyms
Citronellyl isovalerate68922-10-13,7-DIMETHYLOCT-6-EN-1-YL 3-METHYLBUTANOATEButanoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl esterButanoic acid, 3-methyl-, 3,7-dimethyl-6-octen-1-yl esterDTXSID60867757RefChem:571432DTXCID30225002272-982-0300-077-33,7-dimethyloct-6-enyl 3-methylbutanoateCitronellyl iso-valerate
Show more names
3,7-Dimethyloct-6-enylisovalerat3,7-Dimethyl-6-octenyl 3-methylbutanoate3,7-Dimethyl-6-octen-1-yl3-methylbutanoateIsovaleric acid 3,7-dimethyl-6-octenyl esterIsovaleric acid 3,7-dimethyl-6-octen-1-yl esterButanoicacid,3-methyl-,3,7-dimethyl-6-octenylester3-methylbutanoicacid3,7-dimethyl-oct-6-en-1-ylester
3,7-Dimethyl-6-octenyl isovalerate3,7-Dimethyloct-6-enyl isovalerate3,7-Dimethyl-6-octen-1-yl 3-methylbutanoate(1)-3,7-Dimethyloct-6-enyl isovalerateEINECS 272-982-0EINECS 300-077-3SCHEMBL872895CHEBI:171853
Database identifiers
- CAS
68922-10-1- PubChem CID
- 111440
- DTXSID
DTXSID60867757- ChEBI
CHEBI:171853- EC Number
- 272-982-0
- Nikkaji
- J46.678F
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 237
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesSurface tension
FragrancesFragrance Ingredient (Citronellyl isovalerate) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Boiling Point237.00 °C. @ 760.00 mm Hg
Physicochemical properties
- Boiling point
- 145 · 145-150 °C(Press: 14 Torr)
- Density
- 0.8818 · 0.8818-0.8839 g/cm3(Temp: 15 °C)
- FLAVIS Number
- 9.46 · 09.460 | Citronellyl isovalerate
- Odor
- 100 % · at 100.00 %. honey rose herbal chamomile black currant apple
- Odor Type
- floral
- Cosmetics Ingredients Functions
- PERFUMING
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 99.2% (122 of 123) of all reports.
Not Classified
Aggregated GHS information provided per 123 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl ester
Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H411-H317
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationButanoic acid, 3-methyl-, 3,7-dimethyl-6-octen-1-yl ester: ACTIVE
Applications
UsesCitronellyl isovalerate is useful in perfume compositions as a modifier for lower esters of Citronellol, and as a more herbaceous Rose-note in Oriental or Chypre type fragrances, Tabac-notes, etc. Also an interesting item in honey-like notes. It blends excellently with Civet products and emphasizes the pleasant notes in the Civet, subdueing the more unpleasant notes. Surprisingly stable in soap and even in Talcum powder. Occasionally used in flavor compositions, mainly for variations in Strawberry and Raspberry types. It is particularly useful in the “Wild Strawberry” type of flavor, along with Butyrates and Caproates.
Additional notes
DefinitionChEBI: Citronellyl isovalerate is a carboxylic ester.
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Compound notes
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