cyclohexanecarbaldehyde

• ChemBase ID: 74405
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: O=CC1CCCCC1
• Canonical SMILES: O=CC1CCCCC1
• InChI: InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h6-7H,1-5H2
• InChIKey: KVFDZFBHBWTVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexanecarbaldehyde
• IUPAC Traditional name: cyclohexanecarboxaldehyde
• Synonyms: Hexahydrobenzaldehyde; Formylcyclohexane; Cyclohexanecarboxaldehyde 95%; Cyclohexanecarboxaldehyde; CYCLOHEXANE CARBOXALDEHYDE; Cyclohexanecarboxaldehyde; 六氢苯甲醛; 环己烷基甲醛; 环己基甲醛

Database IDs

• CAS Number: 2043-61-0
• EC Number: 218-057-7
• MDL Number: MFCD00001457
• Beilstein Number: 878306
• PubChem SID: 24846806; 162039324
• PubChem CID: 16275

CALCULATED PROPERTIES

• Acid pKa: 18.761913
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7315402
• LogD (pH = 7.4): 1.7315402
• Log P: 1.7315402
• Molar Refractivity: 32.9205 cm^3
• Polarizability: 12.9650955 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-35°C
• Boiling Point: 161-163 °C(lit.); 161-163°C; 161-163°C
• Flash Point: 105.8 °F; 40°C(105°F); 41 °C; 41°C
• Density: 0.926; 0.926 g/mL at 25 °C(lit.); 0.930
• Refractive Index: 1.4500; n20/D 1.452; n20/D 1.452(lit.)

Safety Information

• Storage Warning: Air Sensitive; Flammable/Irritant/Stench/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1989; UN1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; R:36/37/38
• Safety Statements: 26; 7-26-33-37-43-60; S:20-25-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1989 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); 97%
• Grade: technical
• Linear Formula: C6H11CHO

DETAILS

MP Biomedicals - 05206711

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 108464

Application
Employed in an aldol reaction with ethyl diazoacetate catalyzed by basic, nanoparticulate magnesium oxide leading to α-diazo-β-hydroxyesters.1
Packaging
25, 100 g in glass bottle

Sigma Aldrich - 28972

Caution
may become turbid on storage