Citronellyl valerate
Basic information
- CAS
7540-53-6- Standard SMILES
CCCCC(=O)OCCC(C)CCC=C(C)C- InChIKey
PFOJEJPZUVQHEH-UHFFFAOYSA-N- Molecular formula
- C15H28O2
- Average molar mass
- 240.38 g/mol
- Monoisotopic mass
- 240.20893013
Overview
Citronellyl pentanoate is a carboxylic ester.
Names & identifiers
- Preferred name
- Citronellyl valerate
- IUPAC
- 3,7-dimethyloct-6-enyl pentanoate
- English name
- CITRONELLYL VALERATE
- Molecular formula
- C15H28O2
- Molecular weight
- 240.38
Names & synonyms
CITRONELLYL VALERATE7540-53-6Citronellyl pentanoate3,7-dimethyloct-6-enyl pentanoatePentanoic acid, 3,7-dimethyl-6-octenyl ester3,7-Dimethyloct-6-enyl valeratePentanoic acid, 3,7-dimethyl-6-octen-1-yl esterFEMA No. 23173,7-dimethyloct-6-en-1-yl pentanoate43TPH8V20BDTXSID00864088RefChem:126600
Show more names
FEMA 2317CITRONELLYL VALERATE 85+%citronellyl valerate USP/EP/BPPentanoicacid,3,7-dimethyl-6-octenylesterValeric acid 3,7-dimethyl-6-octen-1-yl ester
DTXCID90812639231-416-23,7-Dimethyl-6-octen-1-yl valerate3,7-Dimethyl-6-octen-1-yl pentanoateValeric acid, 3,7-dimethyl-6-octen-1-yl esterUNII-43TPH8V20BEINECS 231-416-2AI3-24388
Database identifiers
- CAS
7540-53-6- PubChem CID
- 61416
- DTXSID
DTXSID00864088- ChEBI
CHEBI:171851- UNII
- 43TPH8V20B
- EC Number
- 231-416-2
- Nikkaji
- J184.198J
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 227
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.890 (15.5 °C)
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
237.00 to 240.00 °C. @ 760.00 mm Hg
237 °C
Refractive Index1.4435
Physical Descriptionliquid/rose, herb, honey-like odour
Physicochemical properties
- Boiling point
- 237 °C · 237 °C(lit.)
- Density
- 0.88 g/mL · 0.88 g/mL at 25 °C(lit.)
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 128 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Pentanoic acid, 3,7-dimethyl-6-octenyl ester
Pentanoic 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 - Pentanoic acid, 3,7-dimethyl-6-octenyl ester: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPentanoic acid, 3,7-dimethyl-6-octen-1-yl ester: ACTIVE
Applications
OccurrenceReported in the essence of Boronia citriodora.
UsesCitronellyl valerate is used in perfume compositions as a modifier with lower esters of Citronellol. Also in support of Benzyl valerate, Linalyl-valerate, etc. in honeylike or tobaccolike notes. It seems to introdua more herbaceous-rosy notes than floral notes.
Preparation methods
PreparationCitronellyl valerate is produced by direct esterification of Citronellol with n-Valerie acid under azeotropic conditions.
Additional notes
DefinitionChEBI: Citronellyl pentanoate is a carboxylic ester.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…