6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol

• ChemBase ID: 131205
• Molecular Formular: C21H30O2
• Molecular Mass: 314.4617
• Monoisotopic Mass: 314.2245802
• SMILES: CCCCCc1cc(c2c(c1)OC(C1C2C=C(CC1)C)(C)C)O
• Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C1C2C=C(C)CC1)(C)C
• InChI: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3
• InChIKey: CYQFCXCEBYINGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol
• IUPAC Traditional name: delta(1)-thc
• Synonyms: Δ9-Tetrahydrocannabinol-d3; Δ1-四氢大麻醇-d3; 6α,7,8,10α-四氢-6,6,9-三甲基-3-(戊基-5,5,5-d3)-6H-二苯并[b,d]吡喃-1-醇; Δ9-四氢大麻醇-d3

Database IDs

• CAS Number: 81586-39-2
• MDL Number: MFCD00083507
• PubChem SID: 162225483
• PubChem CID: 2978

CALCULATED PROPERTIES

• Acid pKa: 9.342429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.944095
• LogD (pH = 7.4): 5.9392576
• Log P: 5.944157
• Molar Refractivity: 96.7335 cm^3
• Polarizability: 37.475655 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: ethanol solution

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1170
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36/37/38-40
• Safety Statements: 16-23-26-36
• RID/ADR: UN 1170 3/PG 2
• Drug Control: USDEA Schedule I; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Isotopic Purity: 98 atom % D