ethyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

• ChemBase ID: 136760
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCOC(=O)C1C(C1(C)C)(C)C
• Canonical SMILES: CCOC(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C10H18O2/c1-6-12-8(11)7-9(2,3)10(7,4)5/h7H,6H2,1-5H3
• InChIKey: JGWIOJNKGNJJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
• IUPAC Traditional name: ethyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
• Synonyms: Ethyl 2,2,3,3-tetramethylcyclopropanecarboxylate; 2,2,3,3-四甲基环丙烷羧酸乙酯

Database IDs

• CAS Number: 771-10-8
• MDL Number: MFCD00012258
• PubChem SID: 162231029
• PubChem CID: 136614

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.233285
• LogD (pH = 7.4): 2.233285
• Log P: 2.233285
• Molar Refractivity: 47.608 cm^3
• Polarizability: 19.182886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 138.2 °F; 59 °C

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• 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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H18O2