methyl cyclopropanecarboxylate

• ChemBase ID: 85679
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: O=C(C1CC1)OC
• Canonical SMILES: COC(=O)C1CC1
• InChI: InChI=1S/C5H8O2/c1-7-5(6)4-2-3-4/h4H,2-3H2,1H3
• InChIKey: PKAHQJNJPDVTDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl cyclopropanecarboxylate
• IUPAC Traditional name: methyl cyclopropanecarboxylate
• Synonyms: Methyl cyclopropanecarboxylate; methyl cyclopropane-1-carboxylate; MCPC; Methyl cyclopropanecarboxylate; Cyclopropanecarboxylic acid methyl ester; 环丙甲酸甲酯; 环丙烷羧酸甲酯

Database IDs

• CAS Number: 2868-37-3
• EC Number: 220-690-9
• MDL Number: MFCD00001280
• Beilstein Number: 2039388
• PubChem SID: 24871810; 162072795; 24896900
• PubChem CID: 76122

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.70234454
• LogD (pH = 7.4): 0.70234454
• Log P: 0.70234454
• Molar Refractivity: 24.812 cm^3
• Polarizability: 10.005251 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-119°C; 119 °C/764 mmHg(lit.)
• Flash Point: 18 °C; 22°C(71°F); 64.4 °F
• Density: 0.983; 0.985 g/mL at 25 °C(lit.)
• Refractive Index: 1.4180; n20/D 1.419(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1992; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 10-20/22-36; 11-21/22-36
• Safety Statements: 16-26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H311-H319; H225-H331-H302-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P280-P305 + P351 + P338-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 2

Product Information

• Purity: ≥99%; 98%
• Linear Formula: C3H5CO2CH3

DETAILS

Sigma Aldrich - 482110

Packaging
1 L in glass bottle
25, 250 mL in glass bottle