cyclopentanecarbaldehyde

• ChemBase ID: 78017
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: O=CC1CCCC1
• Canonical SMILES: O=CC1CCCC1
• InChI: InChI=1S/C6H10O/c7-5-6-3-1-2-4-6/h5-6H,1-4H2
• InChIKey: VELDYOPRLMJFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentanecarbaldehyde
• IUPAC Traditional name: cyclopentanecarboxaldehyde
• Synonyms: cyclopentanecarbaldehyde; 1-Formylcyclopentane; Cyclopentane-1-carboxaldehyde 97%; Cyclopentanecarboxaldehyde; 环戊基甲醛

Database IDs

• CAS Number: 872-53-7
• EC Number: 212-829-7
• MDL Number: MFCD00060798
• PubChem SID: 24874526; 162042852
• PubChem CID: 70106

CALCULATED PROPERTIES

• Acid pKa: 18.761358
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2869716
• LogD (pH = 7.4): 1.2869716
• Log P: 1.2869716
• Molar Refractivity: 28.3195 cm^3
• Polarizability: 11.123001 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-141 °C(lit.); 140-141°C; 140-141°C
• Flash Point: 28 °C; 28.3°C; 28°C(82°F); 82.4 °F
• Density: 0.919; 0.919 g/mL at 25 °C(lit.)
• Refractive Index: 1.4430; n20/D 1.4430(lit.)
• Hydrophobicity(logP): 1.248

Safety Information

• Storage Warning: Flammable/Irritant
• 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
• Safety Statements: 16-26-36; 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; 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: 95%; 97%; 98%, stab. with 0.1% hydroquinone
• Contains: 0.1% hydroquinone as stabilizer
• Linear Formula: C5H9CHO

DETAILS

Sigma Aldrich - 526037

Packaging
1 g in glass bottle