1-(ethoxycarbonyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 29747
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C1(CCC1)(C(=O)OCC)C(=O)O
• Canonical SMILES: CCOC(=O)C1(CCC1)C(=O)O
• InChI: InChI=1S/C8H12O4/c1-2-12-7(11)8(6(9)10)4-3-5-8/h2-5H2,1H3,(H,9,10)
• InChIKey: XYHZRSFKDSWLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethoxycarbonyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(ethoxycarbonyl)cyclobutane-1-carboxylic acid
• Synonyms: Cyclobutane-1,1-dicarboxylic acid ethyl ester; 1-(ethoxycarbonyl)cyclobutane-1-carboxylic acid; Cyclobutane-1,1-dicarboxylic acid monoethyl ester; Monoethyl 1,1-cyclobutanedicarboxylate; 1-Ethoxycarbonyl cyclobutane-1-carboxylic acid; 1,1-环丁基二羧酸单乙酯; 环丁基-1,1-二羧酸单乙酯; 1-乙氧羰基环丁烷-1-羧酸

Database IDs

• CAS Number: 54450-84-9
• MDL Number: MFCD10699115
• PubChem SID: 160993054
• PubChem CID: 10559105

CALCULATED PROPERTIES

• Acid pKa: 4.0109253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24756712
• LogD (pH = 7.4): -1.9013418
• Log P: 1.2514281
• Molar Refractivity: 40.3798 cm^3
• Polarizability: 16.128157 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.117 g/mL at 25 °C
• Refractive Index: n20/D 1.451
• Hydrophobicity(logP): 1.165

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H12O4

DETAILS

Sigma Aldrich - 714461

Packaging
1 g in glass bottle