Longicyclene
Basic information
- CAS
1137-12-8- Standard SMILES
CC1(C)CCC[C@@]2(C)[C@@H]3CC4C([C@@H]31)C42C- InChIKey
WCEIQUQVIOGRBF-ZYBGGCANSA-N- Molecular formula
- C15H24
- Average molar mass
- 204.35 g/mol
Names & identifiers
- Preferred name
- Longicyclene
- IUPAC
- (1R,2S,7R)-2,6,6,9-tetramethyltetracyclo[5.4.0.02,9.08,10]undecane
- English name
- (+)-Longicyclene
- Molecular formula
- C15H24
- Molecular weight
- 204.35
Names & synonyms
LongicycleneEINECS 214-504-51,2,4-Methenoazulene, decahydro-1,5,5,8a-tetramethyl-, (1S,2R,3aR,4R,8aR,9S)-1137-12-8RefChem:800033SCHEMBL28645491LONGICYCLEN(+)-LongicycleneLONGICYCLENE, (+)-(+)-LONGICYCLENE 95+%(+)-Longicyclene in isooctane(+)-LONGICYCLENE ISO 9001：2015 REACH
Show more names
(+)-Longicyclene >=95.0% (sum of enantiomers, GC)C15 H24, 1,2,4-Methenoazulene, decahydro-1,5,5,8a-tetramethyl-,(3aβ,9S)-Decahydro-1,5,5,8aβ-tetramethyl-1α,2α,4α-methenoazulene
Database identifiers
- CAS
1137-12-8- PubChem CID
- 93584
- EC Number
- 214-504-5
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 342
Physicochemical properties
- Boiling point
- 252 · 252-254 °C (lit.)
- Density
- 0.937 g/mL · 0.937 g/mL at 20 °C (lit.)
- refractive index
- 20 · n20/D 1.493
- Flash point
- 92 °C · 92 °C
- form
- liquid
- optical activity
- 20 · [α]20/D +32.5±1°, neat
- BRN
- 2039581 · 2039581
- InChI
- 1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-,14+,15+/m1/s1
- InChIKey
- WCEIQUQVIOGRBF-YTDSDZJUSA-N
- SMILES
- CC1(C)CCC[C@@]2(C)[C@@H]3C[C@@H]4[C@H]([C@H]13)[C@@]24C
- LogP
- 5.908 · 5.908 (est)
- EPA Substance Registry System
- Longicyclene (1137-12-8)
- UNSPSC Code
- 12352001 · 12352001
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
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
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN3082 - class 9 - PG 3 - DOT NA1993 - Environmentally hazardous substances, liquid, n.o.s. HI: all (not BR)
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Applications
UsesLongicyclene is the first tetracarbocyclic sesquiterpene isolated from the essential oil of Pinus longifolia, Roxb.
General DescriptionLongicyclene is the first tetracarbocyclic sesquiterpene isolated from the essential oil of Pinus longifolia, Roxb.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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