(1s,2r,4r)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 2-hydroxybenzoate
Basic information
- CAS
560-88-3- Standard SMILES
CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)c1ccccc1O)C2- InChIKey
GAZVSNAEUUUDEK-JDSLSITLSA-N- Molecular formula
- C17H22O3
- Average molar mass
- 274.35 g/mol
- Monoisotopic mass
- 274.15689456
Overview
See also: Bornyl salicylate (annotation moved to).
Names & identifiers
- Preferred name
- (1s,2r,4r)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 2-hydroxybenzoate
- IUPAC
- [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-hydroxybenzoate
- English name
- BORNYL SALICYLATE
- Molecular formula
- C17H22O3
- Molecular weight
- 274.36
Names & synonyms
(1s,2r,4r)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 2-hydroxybenzoate560-88-3[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-hydroxybenzoateSalicylic acid, endo-SCHEMBL1649210SCHEMBL29438971NSC68014Benzoic acid, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo-Einecs 209-213-5BORNYL SALICYLATEendo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl salicylate2-hydroxy-,1,7,7-trimethylbicyclo[2.2.1]hept-2-ylester,endo-benzoicaci
Show more names
Benzoic acid, 2-hydroxy-, (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-Benzoic acid,2-hydroxy-, (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel- Benzoic acid,2-hydroxy-, (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-
Database identifiers
- CAS
560-88-3
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 403
Physicochemical properties
- Melting point
- 25 °C · <25 °C
- Boiling point
- 178 · 178-182 °C(Press: 7 Torr)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 8.1 · 8.10±0.30(Predicted)
- Odor
- 100 % · at 100.00 %. green fresh woody salicylate pine needle bisabolene
- Odor Type
- herbal
- LogP
- 5.763 · 5.763 (est)
- FDA UNII
- 990 G1O66KJ · 990G1O66KJ
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 InformationChemical: Benzoic acid, 2-hydroxy-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
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Compound notes
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