Endo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl valerate
Basic information
- CAS
7549-41-9- Standard SMILES
CCCCC(=O)O[C@@H]1CC2CCC1(C)C2(C)C- InChIKey
ILUAVCBOWYHFAI-MQYJIDSJSA-N- Molecular formula
- C15H26O2
- Average molar mass
- 238.37 g/mol
- Monoisotopic mass
- 238.19328007
Overview
Endo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl valerate has been reported in Artemisia annua with data available.
Names & identifiers
- Preferred name
- Endo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl valerate
- IUPAC
- [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate
- English name
- BORNYL VALERATE
- Molecular formula
- C15H26O2
- Molecular weight
- 238.37
Names & synonyms
Endo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl valerate[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoateendo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl valerate((2R)-1,7,7-trimethyl-2-bicyclo(2.2.1)heptanyl) pentanoateRefChem:5908017549-41-9SCHEMBL3504430FEMA 2164BORNYL VALERATEBornyl pentanoateValeric acid 2-bornyl esterPentanoic acid 2-bornyl ester
Show more names
BORNYL VALERATE 96+% MIXTURE OF ISOME&Pentanoic acid, (1R,2S,4R)-1,7,7-trimethylbicyclo2.2.1hept-2-yl ester, rel-
Database identifiers
- CAS
7549-41-9- PubChem CID
- 61418
- EC Number
- 231-435-6
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 308
Physicochemical properties
- Boiling point
- 136 °C12 · 136 °C12 mm Hg(lit.)
- Density
- 0.952 g/mL · 0.952 g/mL at 25 °C(lit.)
- FEMA
- 2164 · 2164 | BORNYL VALERATE
- refractive index
- 20 · n20/D 1.463(lit.)
- FLAVIS Number
- 9.153 · 09.153 | DL-Bornyl valerate
- Flash point
- 230 °F · >230 °F
- solubility
- Insoluble in water, almost insoluble in Propylene glycol and Glycerin, soluble in alcohol and oils.
- color
- Colorless liquid
- Odor
- Fruity -herbaceous-camphoraceous odor, a herbal Pine type.
- Odor Type
- woody
- JECFA Number
- 1392 · 1392
- LogP
- 5.2 · 5.20
- Substances Added to Food (formerly EAFUS)
- BORNYL VALERATE
- FDA 21 CFR
- 172.515 · 172.515
- FDA UNII
- 36 MH4I3Q90 · 36MH4I3Q90
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 Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Pentanoic acid, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo-
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
UsesBornyl valerate is used sparingly in various fruit flavors, and occasionally as part of special tobacco flavorings.
Suppliers
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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