(1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-decahydro-1H-cyclopropa[e]azulene

• ChemBase ID: 152820
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C
• Canonical SMILES: C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C
• InChI: InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-/m1/s1
• InChIKey: ITYNGVSTWVVPIC-XVIXHAIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-decahydro-1H-cyclopropa[e]azulene; (1aS,1bR,2R,4aR,7aR)-1,1,2-trimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulene
• IUPAC Traditional name: (1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-octahydro-1aH-cyclopropa[e]azulene; (1aS,1bR,2R,4aR,7aR)-1,1,2-trimethyl-5-methylidene-octahydro-1aH-cyclopropa[e]azulene
• Synonyms: (1R,2S,8R,11R)-7-Methylene-3,3,11-trimethyltricyclo[6.3.0.02.4]undecane; (+)-Aromadendrene; (1R,2S,8R,11R)-7-亚甲基-3,3,11-三甲基三环[6.3.0.02.4]十一烷; (+)-香橙烯

Database IDs

• CAS Number: 489-39-4
• EC Number: 207-694-6
• MDL Number: MFCD00062951
• Beilstein Number: 2554306
• PubChem SID: 162246963; 24846997
• PubChem CID: 11095734

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.146064
• LogD (pH = 7.4): 4.146064
• Log P: 4.146064
• Molar Refractivity: 64.6954 cm^3
• Polarizability: 25.986029 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 261-263 °C(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 0.912 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.497
• Optical Rotation: [α]20/D +12±1°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C15H24
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 11067

Other Notes
Chiral building block1,2
Packaging
1 mL in glass bottle