(3E)-3-{2-[(4E)-1-[(3E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylcyclohexan-1-ol

• ChemBase ID: 130724
• Molecular Formular: C28H46O
• Molecular Mass: 398.66424
• Monoisotopic Mass: 398.35486609
• SMILES: CC1CCC(C/C/1=C\C=C\1/CCCC2(C1CCC2C(C)/C=C/C(C)C(C)C)C)O
• Canonical SMILES: OC1CCC(/C(=C/C=C/2\CCCC3(C2CCC3C(/C=C/C(C(C)C)C)C)C)/C1)C
• InChI: InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+
• InChIKey: ILYCWAKSDCYMBB-ZJGOHBTISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-{2-[(4E)-1-[(3E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylcyclohexan-1-ol
• IUPAC Traditional name: (3E)-3-{2-[(4E)-1-[(3E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylcyclohexan-1-ol
• Synonyms: Dihydrotachysterol; 二氢速甾醇; 双氢速甾醇

Database IDs

• CAS Number: 67-96-9
• EC Number: 200-672-7
• MDL Number: MFCD00867069
• PubChem SID: 162225002; 24894275
• PubChem CID: 5353584

CALCULATED PROPERTIES

• Acid pKa: 18.296175
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.398204
• LogD (pH = 7.4): 7.398204
• Log P: 7.398204
• Molar Refractivity: 129.1122 cm^3
• Polarizability: 50.09825 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: WW0600000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard