Hexyl valerate
Basic information
- CAS
1117-59-5- Standard SMILES
CCCCCCOC(=O)CCCC- InChIKey
YERFHJZYNMRVLO-UHFFFAOYSA-N- Molecular formula
- C11H22O2
- Average molar mass
- 186.29 g/mol
- Monoisotopic mass
- 186.16197994
Overview
Hexyl valerate has been reported in Capsicum annuum, Chrysanthemum morifolium, and Syzygium cumini with data available.
Names & identifiers
- Preferred name
- Hexyl valerate
- IUPAC
- hexyl pentanoate
- English name
- HEXYL N-VALERATE
- Molecular formula
- C11H22O2
- Molecular weight
- 186.29
Names & synonyms
Hexyl valerateHexyl pentanoateHexyl n-valeratePentanoic acid, hexyl estern-Hexyl valerate1-hexyl pentanoate1Hexyl nvalerateHexyl valeric acidHexyl pentanoic acid4223QQU9RLEINECS 214-248-4NSC 21861
Show more names
Hexyl valerianate1-Hexyl n-valeratepentanoicacidhexylesterpentanoicacid,hexylesterValeric acid, hexyl ester
NSC-21861UNII-4223QQU9RLAI3-30516DTXSID3061502RefChem:146359DTXCID7033236YERFHJZYNMRVLO-UHFFFAOYSA-N1117-59-5
Database identifiers
- CAS
1117-59-5- PubChem CID
- 70694
- DTXSID
DTXSID3061502- UNII
- 4223QQU9RL
- EC Number
- 214-248-4
- Nikkaji
- J184.201C
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 121
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesDensity
Flavoring AgentsEU Flavoring substances
Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -63.1 °C · -63.1°C
- Boiling point
- 220.8 °C · 220.8°C (estimate)
- Density
- 0.863 g/mL · 0.863 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.421
- FLAVIS Number
- 9.583 · 09.583 | Hexyl valerate
- Odor
- oily fruity green brandy
- Odor Type
- fruity
- LogP
- 4.352 · 4.352 (est)
- FDA UNII
- 4223 QQU9RL · 4223QQU9RL
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% (235 of 235) of all reports.
Not Classified
Aggregated GHS information provided per 235 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Pentanoic acid, hexyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Pentanoic acid, hexyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Pentanoic acid, hexyl ester: Human health tier I assessment
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 3
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPentanoic acid, hexyl ester: INACTIVE
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Related reactions
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Compound notes
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