Exo-bornyl butyrate
Basic information
- CAS
58479-55-3- Standard SMILES
CCCC(=O)OC1CC2(C)CC[C@@H]1C2(C)C- InChIKey
ALPQPFVDVBJLHC-IFQILLTASA-N- Molecular formula
- C14H24O2
- Average molar mass
- 224.34 g/mol
- Monoisotopic mass
- 224.17763
Names & identifiers
- Preferred name
- Exo-bornyl butyrate
- IUPAC
- [(1R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] butanoate
- English name
- Isobornyl butyrate
- Molecular formula
- C14H24O2
- Molecular weight
- 224.34
Names & synonyms
exo-Bornyl butyrateEINECS 261-281-5RefChem:345330261-281-558479-55-3[(1R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] butanoateDTXSID309740234,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl butanoate(1R)-4,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL BUTANOATEIsobornyl butyratebutyric acidisoesterNatural Geranyl Butyrate
Show more names
Butyric acid isobornyl esterNatural Isobornyl Butyrate[(4R)-1,7,7-Trimethyl-5-bicyclo[2.2.1]heptanyl] butanoaterel-(1s,2s,4s)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl butyrateButanoic acid, (1R,2R,4R)-1,7,7-trimethylbicyclo2.2.1hept-2-yl ester, rel-
Database identifiers
- CAS
58479-55-3- PubChem CID
- 94077
- DTXSID
DTXSID30974023- EC Number
- 261-281-5
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 295
Physicochemical properties
- Boiling point
- 253.984 · 253.984±8.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.986 · 0.986±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- LogP
- 4.67 · 4.670
- NIST Chemistry Reference
- bornyl butyrate(58479-55-3)
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 InformationChemical: Butanoic acid, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo-
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazard Classes and CategoriesNot Classified
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Compound notes
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