methyl cyclohexanecarboxylate

• ChemBase ID: 69935
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1(CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)C1CCCCC1
• InChI: InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
• InChIKey: ZQWPRMPSCMSAJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl cyclohexanecarboxylate
• IUPAC Traditional name: methyl cyclohexanecarboxylate
• Synonyms: Methyl cyclohexanecarboxylate; Methyl cyclohexanecarboxylate; 环己烷羧酸甲酯

Database IDs

• CAS Number: 4630-82-4
• EC Number: 225-050-2
• MDL Number: MFCD00001458
• PubChem SID: 24851829; 162035660; 24901785
• PubChem CID: 20748
• FEMA ID: 3568
• Council of Europe Number: 11920
• Flavis Number: 9.536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0360506
• LogD (pH = 7.4): 2.0360506
• Log P: 2.0360506
• Molar Refractivity: 38.615 cm^3
• Polarizability: 15.5047455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 183 °C(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 0.995 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.443(lit.)
• Organoleptic: berry; creamy

Safety Information

• Storage Warning: IRRITANT
• RTECS: GU8599000
• UN Number: 3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• TSCA Listed: false
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3272 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%; 98%
• Linear Formula: C6H11CO2CH3

DETAILS

Sigma Aldrich - W356808

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum

Sigma Aldrich - 197424

Packaging
10 g in glass bottle