(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

• ChemBase ID: 152505
• Molecular Formular: C15H26O
• Molecular Mass: 222.36634
• Monoisotopic Mass: 222.19836545
• SMILES: CC(=CCC/C(=C\CCC(C)(C=C)O)/C)C
• Canonical SMILES: C=CC(CC/C=C(\CCC=C(C)C)/C)(O)C
• InChI: InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-
• InChIKey: FQTLCLSUCSAZDY-KAMYIIQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
• IUPAC Traditional name: nerolidol
• Synonyms: cis-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol; cis-Nerolidol; 顺式-3,7,11-三甲基-1,6,10-十二烷三烯-3-醇; 顺式-橙花叔醇

Database IDs

• CAS Number: 3790-78-1
• EC Number: 223-263-5
• MDL Number: MFCD00085350
• Beilstein Number: 1724137
• PubChem SID: 24886266; 162246650
• PubChem CID: 5320128

CALCULATED PROPERTIES

• Acid pKa: 18.459389
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3072066
• LogD (pH = 7.4): 4.3072066
• Log P: 4.3072066
• Molar Refractivity: 74.0092 cm^3
• Polarizability: 28.316723 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70 °C/0.1 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 0.876 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.478(lit.)

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

Product Information

• Purity: ≥96.0% (GC)
• Empirical Formula (Hill Notation): C15H26O

DETAILS

Sigma Aldrich - 72180

Packaging
25 mL in glass bottle