cyclohex-3-ene-1-carbaldehyde

• ChemBase ID: 109412
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: O=CC1CCC=CC1
• Canonical SMILES: O=CC1CCC=CC1
• InChI: InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2
• InChIKey: DCFDVJPDXYGCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohex-3-ene-1-carbaldehyde
• IUPAC Traditional name: 3-cyclohexene-1-carboxaldehyde
• Synonyms: 3-CYCLOHEXENE-1-CARBOXALDEHYDE; 1,2,3,6-Tetrahydrobenzaldehyde; 4-Formyl-1-cyclohexene; 3-Cyclohexene-1-carboxaldehyde; 1,2,3,6-四氢苯甲醛; 3-环己烯甲醛; 3-环己烯-1-甲醛

Database IDs

• CAS Number: 100-50-5
• EC Number: 202-858-3
• MDL Number: MFCD00001572
• Beilstein Number: 774001
• PubChem SID: 162095164; 24899945
• PubChem CID: 7508

CALCULATED PROPERTIES

• Acid pKa: 18.653954
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3696185
• LogD (pH = 7.4): 1.3696185
• Log P: 1.3696185
• Molar Refractivity: 34.0371 cm^3
• Polarizability: 12.725457 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 1-3°C
• Boiling Point: 163-164 °C(lit.); 163-164°C
• Flash Point: 134.6 °F; 57 °C; 57°C(134°F)
• Density: 0.94 g/mL at 25 °C(lit.); 0.970
• Refractive Index: 1.4745; n20/D 1.4745(lit.)
• Vapor Density: 3.8 (vs air)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: GW2800000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2498; UN2498
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 20/21-36/37; 21-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H312-H315-H319-H335; H311-H332-H319-H335-H226
• GHS Precautionary statements: P210-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P280-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 2498 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H9CHO

DETAILS

MP Biomedicals - 05210926

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T12203

Packaging
5, 100 mL in glass bottle