(1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-1H,1aH,3aH,4H,5H,6H,6aH,6bH-cyclopropa[e]indene-1a,2-dicarbaldehyde

• ChemBase ID: 132921
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: C[C@]12C[C@]1(C(=C[C@H]1[C@@H]2CC(C1)(C)C)C=O)C=O
• Canonical SMILES: O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(C=O)C2)C)(C)C
• InChI: InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1
• InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-1H,1aH,3aH,4H,5H,6H,6aH,6bH-cyclopropa[e]indene-1a,2-dicarbaldehyde
• IUPAC Traditional name: isovelleral
• Synonyms: (+)-Isovelleral; Isovelleral

Database IDs

• CAS Number: 37841-91-1
• MDL Number: MFCD01735881
• PubChem SID: 162227198; 24895926
• PubChem CID: 37839

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0227892
• LogD (pH = 7.4): 2.0227892
• Log P: 2.0227892
• Molar Refractivity: 67.1521 cm^3
• Polarizability: 26.072412 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: insoluble; organic solvents: soluble
• Apperance: white solid

Safety Information

• RTECS: GZ2245000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Shipped in: dry ice

DETAILS

Sigma Aldrich - I1279

Biochem/physiol Actions
Vanilloid receptor agonist.