Basic information
- CAS
5451-80-9- Standard SMILES
CCCCCCCOC(=O)CCCC- InChIKey
YJARPRLGQQFGOI-UHFFFAOYSA-N- Molecular formula
- C12H24O2
- Average molar mass
- 200.32 g/mol
- Monoisotopic mass
- 200.17763
Overview
Heptyl valerate has been reported in Heracleum dissectum and Capsicum annuum with data available.
Names & identifiers
- Preferred name
- Heptyl valerate
- IUPAC
- heptyl pentanoate
- English name
- HEPTYL-VALERATE
- Molecular formula
- C12H24O2
- Molecular weight
- 200.32
Names & synonyms
Heptyl valerateHeptyl pentanoateValeric acid, heptyl esterPentanoic acid, heptyl esterENT 3051739840NLR3J9VC6SCEINECS 226-686-3UNII-LR3J9VC6SCNSC 21862NSC-21862AI3-30517
Show more names
pentanoicacid,heptylesterHEPTYL-VALERATEpentanoicacidheptylester
DTXSID2063898ENT-30517Heptyl valeric acidHeptyl pentanoic acidRefChem:145739DTXCID9041732Valeric acid, heptyl ester (8CI)226-686-3
Database identifiers
- CAS
5451-80-9- PubChem CID
- 79544
- DTXSID
DTXSID2063898- UNII
- LR3J9VC6SC
- EC Number
- 226-686-3
- Nikkaji
- J210.501B
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 132
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- -46.4 °C · -46.4°C
- Boiling point
- 245.45 °C · 245.45°C
- Density
- 0.8623 · 0.8623
- refractive index
- 1.4254 · 1.4254
- Odor
- 100 % · at 100.00 %. fruity
- Odor Type
- fruity
- LogP
- 4.861 · 4.861 (est)
- FDA UNII
- 3 J9VC6SC · LR3J9VC6SC
- EPA Substance Registry System
- Heptyl valerate (5451-80-9)
- TSCA
- TSCA listed
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 ClassificationNot Classified
Hazard information
Regulatory Information
Chemical: Pentanoic acid, heptyl ester
Pentanoic acid, heptyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Pentanoic acid, heptyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPentanoic acid, heptyl ester: INACTIVE
Applications
UsesHeptyl valerate has been suggested for use in perfume compositions where Civet-notes are applied, or in making artificial Civet, etc. It will also give useful effects in Men's fragrances of Leather or "Tabac"type.
Preparation methods
PreparationHeptyl valerate is produced by esterification of n-Heptanol with n-Valeric acid under azeotropic conditions.
Suppliers6 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
吉良化学21-62165282 · [email protected]
洛阳佳得康化工科技有限公司16668001218 · [email protected]
安那莱（齐河）新材料科技有限公司18600642180（微信同） 13391601435 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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