Heptyl hexanoate
Basic information
- CAS
6976-72-3- Standard SMILES
CCCCCCCOC(=O)CCCCC- InChIKey
QEKCBKVWQYEUGY-UHFFFAOYSA-N- Molecular formula
- C13H26O2
- Average molar mass
- 214.34 g/mol
- Monoisotopic mass
- 214.19328007
Names & identifiers
- Preferred name
- Heptyl hexanoate
- IUPAC
- heptyl hexanoate
- English name
- N-HEPTYL CAPROATE
- Molecular formula
- C13H26O2
- Molecular weight
- 214.34
Names & synonyms
Heptyl hexanoate6976-72-3Hexanoic acid, heptyl esterEINECS 230-239-8AI3-31118DTXSID10220050NSC 24779RefChem:783739DTXCID10142541230-239-8n-Heptyl hexanoatehexanoic acid heptyl ester
Show more names
HEPTYL CAPROATENsc24779hexanoicacidheptylesterhexanoicacid,heptylesterCaproic acid heptyl ester
n-HEPTYL CAPROATEMFCD00048909Hexanoic acid, heptylesterHeptyl hexanoate #SCHEMBL333834orb2283855SCHEMBL7838000SCHEMBL7841827
Database identifiers
- CAS
6976-72-3- PubChem CID
- 81464
- DTXSID
DTXSID10220050- EC Number
- 230-239-8
- Nikkaji
- J115.075H
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 11
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 143
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- -34.4 °C · -34.4°C
- Boiling point
- 260.97 °C · 260.97°C
- Density
- 0.8611 · 0.8611
- refractive index
- 1.4293 · 1.4293
- FLAVIS Number
- 9.39 · 09.390 | Heptyl hexanoate
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Almost insoluble in water, soluble in alcohol, Propylene glycol and oils.
- color
- Colorless liquid.
- Odor
- 100 % · at 100.00 %. damp green sappy freshly bruised mallow or dock leaves
- Odor Type
- green
- LogP
- 5.371 · 5.371 (est)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: Hexanoic acid, heptyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hexanoic acid, heptyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Hexanoic acid, heptyl ester: Human health tier I assessment
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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