Basic information
- CAS
76-50-6- Standard SMILES
CC(C)CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C- InChIKey
MPYYVGIJHREDBO-LALPHHSUSA-N- Molecular formula
- C15H26O2
- Average molar mass
- 238.37 g/mol
- Monoisotopic mass
- 238.19328007
Names & identifiers
- Preferred name
- Bornyval
- IUPAC
- [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate
- English name
- Bornyl isovalerate
- Molecular formula
- C15H26O2
- Molecular weight
- 238.37
Names & synonyms
BornyvalButanoic acid,3-methyl-, (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-SCHEMBL28057239NSC68007Borneol-iso-Valerate = Bornyl iso-ValerateFEMA 2165HysterolAi3-04348BORNYL ISOVALERATEBORNEOL ISOVALERATEBORNYL ISOPENTANOATE2-Bornyl isovalerate
Show more names
endo-Bornylisovalerat(-)-bornyl isovalerate
Database identifiers
- CAS
76-50-6- PubChem CID
- 249573
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 319
Physicochemical properties
- alpha
- -32.5 · -32.5 º (neat)
- Boiling point
- 255 · 255-260 °C(lit.)
- Density
- 0.949 g/mL · 0.949 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.46(lit.)
- FEMA
- 2165 · 2165 | BORNYL ISOVALERATE (ENDO-)
- FLAVIS Number
- 9.456 · 09.456 | DL-Bornyl isovalerate
- Flash point
- 230 °F · >230 °F
- solubility
- Insoluble in water, almost insoluble in propylene glycol and glycerin, soluble in alcohol and oils.
- color
- Colourless liquid with an odour and taste of valerian and camphor.
- Odor
- 100 % · at 100.00 %. valerian camphor tropical
- Odor Type
- herbal
- JECFA Number
- 1393 · 1393
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 5.01 · 5.01
- Substances Added to Food (formerly EAFUS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EK7902550
- Toxicity
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg.
Chemistry & industry
Applications
DescriptionBornyl isovalerate is a colorless liquid. Insoluble in water.Sp.Gr. 0.955. B.P.260℃.
Occurrencel-Bornyl isovalerate has been reported in valerian and angelica root oil; d-bornyl isovalerate is not reported found in nature.
UsesBornyl isovalerate is used in certain fruit flavor compositions, concentrations are but a few ppm (traces) in the finished product.
Preparation methods
Preparationd-Bornyl isovalerate can be prepared by heating to 140°C d-borneol and isovaleric acid.
Suppliers16 total
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
怀化元研达生物技术有限责任公司18711085600; 18229999901 · [email protected]
常州布克化工有限公司13606129753 13775119556 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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