4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol

• ChemBase ID: 157995
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: CC1=CCCC(C1/C=C/C(C)O)(C)C
• Canonical SMILES: CC(/C=C/C1C(=CCCC1(C)C)C)O
• InChI: InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3
• InChIKey: PWDOJWCZWKWKSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
• IUPAC Traditional name: 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
• Synonyms: 4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-ol; α-Ionol; 4-(2,6,6-三甲基-2-环己烯基)-3-丁烯-2-醇; α-紫罗兰醇

Database IDs

• CAS Number: 25312-34-9
• EC Number: 246-815-7
• MDL Number: MFCD00036594
• Beilstein Number: 2327829
• PubChem SID: 24845036; 162252131
• PubChem CID: 5363817

CALCULATED PROPERTIES

• Acid pKa: 16.911425
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0859563
• LogD (pH = 7.4): 3.0859566
• Log P: 3.0859566
• Molar Refractivity: 63.089 cm^3
• Polarizability: 24.113565 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127 °C/15 mmHg(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 0.918 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.491

Safety Information

• RTECS: EM9630050
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C13H22O