4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde

• ChemBase ID: 70551
• Molecular Formular: C13H22O2
• Molecular Mass: 210.31258
• Monoisotopic Mass: 210.16197994
• SMILES: C1(CC=C(CC1)CCCC(C)(C)O)C=O
• Canonical SMILES: O=CC1CCC(=CC1)CCCC(O)(C)C
• InChI: InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3
• InChIKey: ORMHZBNNECIKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
• IUPAC Traditional name: lyral
• Synonyms: 4-(4-Hydroxy-4-methylpentyl)-cyclohex-3-enecarbaldehyde; 4-(4-Hydroxy-4-methylpentyl)cyclohex-3-enecarbaldehyde; 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde; Lyral; Kovanol; Mugonal; Landolal; Hydroxymethylpentylcyclohexenecarboxaldehyde; 新铃兰醛

Database IDs

• CAS Number: 31906-04-4
• EC Number: 250-863-4
• MDL Number: MFCD00019423
• PubChem SID: 24890175; 162036266
• PubChem CID: 91604
• Chemspider ID: 82714
• Wikipedia Title: Hydroxymethylpentylcyclohexenecarboxaldehyde

CALCULATED PROPERTIES

• Acid pKa: 18.523083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2071588
• LogD (pH = 7.4): 2.207159
• Log P: 2.207159
• Molar Refractivity: 63.1078 cm^3
• Polarizability: 24.394953 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 199.4 °F; 93 °C
• Density: 0.995 g/mL at 20 °C

Safety Information

• Storage Warning: IRRITANT
• RTECS: GW2850000
• German water hazard class: 2
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95+%
• Empirical Formula (Hill Notation): C13H22O2

DETAILS

Sigma Aldrich - 95594

Packaging
100 mg in poly bottle