(1S)-4,8,12-trimethyl-1-(propan-2-yl)cyclotetradeca-3,7,11-trien-1-ol

• ChemBase ID: 157618
• Molecular Formular: C20H34O
• Molecular Mass: 290.48336
• Monoisotopic Mass: 290.26096571
• SMILES: C/C/1=C/CC/C(=C\C[C@@](CC/C(=C/CC1)/C)(C(C)C)O)/C
• Canonical SMILES: C/C/1=C/C[C@@](O)(CC/C(=C/CC/C(=C\CC1)/C)/C)C(C)C
• InChI: InChI=1S/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/t20-/m1/s1
• InChIKey: ZVWXZFYWLABNOW-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-4,8,12-trimethyl-1-(propan-2-yl)cyclotetradeca-3,7,11-trien-1-ol
• IUPAC Traditional name: (1S)-1-isopropyl-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-ol
• Synonyms: 4,8,12-Trimethyl-1-(1-methylethyl)- 3,7,11-cyclotetradecatrien-1-ol; Serratol

Database IDs

• CAS Number: 67814-27-1
• PubChem SID: 162251755
• PubChem CID: 71312555

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.649633
• LogD (pH = 7.4): 5.6496334
• Log P: 5.6496334
• Molar Refractivity: 95.9131 cm^3
• Polarizability: 36.8082 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C20H34O