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

• ChemBase ID: 158029
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(C)O
• Canonical SMILES: CC(/C=C/C1=C(C)CCCC1(C)C)O
• InChI: InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3
• InChIKey: CNOPDZWOYFOHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22029-76-1
• EC Number: 244-735-7
• MDL Number: MFCD00036597
• Beilstein Number: 1866761
• PubChem SID: 24845035; 162252165
• PubChem CID: 5373729

CALCULATED PROPERTIES

• Acid pKa: 16.950003
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0422986
• LogD (pH = 7.4): 3.0422986
• Log P: 3.0422986
• Molar Refractivity: 62.8224 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: 107 °C/3 mmHg(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 0.928 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.501

Safety Information

• RTECS: EM9630000
• 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