Cuparene
Basic information
- CAS
16982-00-6- Standard SMILES
Cc1ccc([C@]2(C)CCCC2(C)C)cc1- InChIKey
SLKPBCXNFNIJSV-HNNXBMFYSA-N- Molecular formula
- C15H22
- Average molar mass
- 202.33 g/mol
- Monoisotopic mass
- 202.1721507
Overview
Cuparene is a sesquiterpenoid.
Names & identifiers
- Preferred name
- Cuparene
- IUPAC
- 1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene
- English name
- (+)-CUPARENE
- Molecular formula
- C15H22
- Molecular weight
- 202.34
Names & synonyms
Cuparene1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzeneBenzene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-, (R)-24IR5X2B93Benzene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-, (theta)-1-methyl-4-((1R)-1,2,2-trimethylcyclopentyl)benzeneRefChem:128800(1R,6S)-3-((1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl)-6-chloro-6-methylcyclohex-3-en-1-ol241-061-5(+)-Cuparene16982-00-6(R)-Cuparene
Show more names
CUPARENE, (+)(+) Cuparene,(+)Cuparene(+)-Cuparene in isooctane(+)-Cuparene, 10 mM in DMSO(R)-1-(P-TOLYL)-1,2,2-TRIMETHYLCYCLOPENTANE
(R)-1-Methyl-4-(1,2,2-trimethylcyclopentyl)benzene(R)-(+)-p-(1,2,2-Trimethylcyclopentyl)tolueneCuparene, (+)-UNII-24IR5X2B93EINECS 241-061-51-Methyl-4-(1,2,2-trimethylcyclopentyl)benzene #SCHEMBL156545orb1218653
Database identifiers
- CAS
16982-00-6- PubChem CID
- 86895
- DTXSID
DTXSID70168762- ChEBI
CHEBI:167407- UNII
- 24IR5X2B93
- EC Number
- 241-061-5
- Nikkaji
- J14.929B
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 220
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103]
Physicochemical properties
- Boiling point
- 275 °C · 275 °C(lit.)
- Density
- 0.937 g/mL · 0.937 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.523
- Flash point
- 110 ℃ · 110℃
- storage temp.
- 2 · 2-8°C
- optical activity
- 20 · [α]20/D +64±2°, neat
- BRN
- 2326949 · 2326949
- InChI
- 1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1
- InChIKey
- SLKPBCXNFNIJSV-HNNXBMFYSA-N
- SMILES
- Cc1ccc(cc1)[C@]2(C)CCCC2(C)C
- LogP
- 6.21 · 6.210
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 24 IR5X2B93 · 24IR5X2B93
- UNSPSC Code
- 12352002 · 12352002
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- F
- 10 · 10-23
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
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
Danger
H302 (88.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P316, P301+P317, P330, P331, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 71 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Benzene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-, (R)-
Hazard Classes and CategoriesAcute Tox. 4 (88.7%)
Safety data
- F
- 10-23
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesCuparene ((R)-Cuparene) is a sesquiterpenoid and can be isolated from Cupressaceae[1].
Additional notes
DefinitionChEBI: Cuparene is a sesquiterpenoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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