Rel-(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoate
Basic information
- CAS
7779-73-9- Standard SMILES
CC(C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C- InChIKey
MPYYVGIJHREDBO-SLEUVZQESA-N- Molecular formula
- C15H26O2
- Average molar mass
- 238.37 g/mol
- Monoisotopic mass
- 238.19328007
Overview
Butanoic acid, 3-methyl-, (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel- has been reported in Valeriana officinalis with data available.
Names & identifiers
- Preferred name
- Rel-(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoate
- IUPAC
- [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate
- English name
- Isobornyl isovalerate
- Molecular formula
- C15H26O2
- Molecular weight
- 238.37
Names & synonyms
GynovalRel-(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoateIsobornyl-3-methyl butyrateSCHEMBL25689306FEMA 2166DTXSID50653207MPYYVGIJHREDBO-SLEUVZQESA-NIsovaleric acid, isobornyl ester (8CI)3-Methyl-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl esterexo-Butanoic acid3-Methyl-(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl esterrel-Butanoic acidISOBORNYL ISOVALERATEexo-bornyl isovalerate
Show more names
ISOBORNYL ISOVALERATE(SG)ISOBORNYL ISOVALERATE WITH GCISOVALERIC ACID ISOBORNYL ESTER7779-73-9 Isobornyl isovalerate1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 3-methylbutanoate3-methyl-,1,7,7-trimethylbicyclo[2.2.1]hept-2-ylester,exo-butanoicaci3-methylbutanoic acid (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) ester
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
Experimental & physicochemical properties
Boiling Point151.00 to 152.00 °C. @ 26.00 mm Hg
Physicochemical properties
- Boiling point
- 260.6 · 260.6±8.0 °C(Predicted)
- Density
- 0.95 · 0.950
- refractive index
- 1.456 · 1.456-1.466
- FEMA
- 2166 · 2166 | ISOBORNYL ISOVALERATE
- FLAVIS Number
- 9.457 · 09.457 | DL-Isobornyl isovalerate
- Flash point
- 110 °C · 110 °C
- Odor
- 100 % · at 100.00 %. woody dry valerian root pine camphoreous oily balsamic forest
- Odor Type
- woody
- JECFA Number
- 1394 · 1394
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 5.01 · 5.01
- CAS DataBase Reference
- 7779 · 7779-73-9(CAS DataBase Reference)
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
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Applications
OccurrenceReported found in lovage root.
UsesIsobornyl isovalerate can be used in certain types of fruit flavor, concentration in the finished product being only a few ppm (traces).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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