(4R,4aR)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene
Basic information
- CAS
489-40-7- Standard SMILES
CC1=C2C3C(CC[C@@H](C)[C@H]2CC1)C3(C)C- InChIKey
SPCXZDDGSGTVAW-XUWDKUNYSA-N- Molecular formula
- C15H24
- Average molar mass
- 204.35 g/mol
Names & identifiers
- Preferred name
- (4R,4aR)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene
- IUPAC
- (4R,4aR)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene
- English name
- (-)-alpha-Gurjunene
- Molecular formula
- C15H24
- Molecular weight
- 204.35
Names & synonyms
[1aR-(1aalpha,4alpha,4abeta,7balpha)]-1a,2,3,4,4a,5,6,7b-octahydro-1,1,4,7-tetramethyl-1H-cycloprop[e]azulene(4R,4aR)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene(1AR-(1aalpha,4alpha,4abeta,7balpha))-1a,2,3,4,4a,5,6,7b-octahydro-1,1,4,7-tetramethyl-1H-cycloprop(e)azuleneEINECS 207-695-1SCHEMBL1920708α-Gurjuneneα-Grujuneneα-Guriunene()-α-Gurjunene(-)-α-gurjunenealpha-gurjinenealpha-Gurgunene
Show more names
(-)-α-GURJUNENE(-)-alpha-Gurjunene(-)-alpha-Gurjunene
Database identifiers
- CAS
489-40-7- PubChem CID
- 92116
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 321
Physicochemical properties
- Boiling point
- 76 · 76-77 °C(Press: 3 Torr)
- Density
- 0.918 g/mL · 0.918 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.501
- Flash point
- 110 ℃ · 110℃
- storage temp.
- 2 · 2-8°C
- Odor
- 100 % · at 100.00 %. wood balsam
- Odor Type
- woody
- optical activity
- 20 · [α]20/D 213±5°, neat
- BRN
- 1939514 · 1939514
- Major Application
- food and beverages
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1
- InChIKey
- SPCXZDDGSGTVAW-XIDUGBJDSA-N
- SMILES
- C1[C@@]2([H])C([C@]3([H])C(C)(C)[C@]3([H])CC[C@H]2C)=C(C)C1
- LogP
- 6.386 · 6.386 (est)
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
- wgk
- 3
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- safety_code
- 23-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H304
Chemistry & industry
Applications
Usesα-Gurjunene is an essential oil extract of Salvia tomentosa Miller, researched for Antimicrobial and antioxidant activities.
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Compound notes
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