2-[1-(carboxymethyl)cyclopentyl]acetic acid

• ChemBase ID: 104687
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: OC(=O)CC1(CCCC1)CC(=O)O
• Canonical SMILES: OC(=O)CC1(CCCC1)CC(=O)O
• InChI: InChI=1S/C9H14O4/c10-7(11)5-9(6-8(12)13)3-1-2-4-9/h1-6H2,(H,10,11)(H,12,13)
• InChIKey: FWPVKDFOUXHOKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(carboxymethyl)cyclopentyl]acetic acid
• IUPAC Traditional name: [1-(carboxymethyl)cyclopentyl]acetic acid
• Synonyms: 3,3-Tetramethyleneglutaric acid; 1,1-Cyclopentanediacetic acid; 3,3-TETRAMETHYLENEGLUTARIC ACID; β,β-TETRAMETHYLENEGLUTARIC ACID; 1,1-环戊烷二乙酸; 3,3-四亚甲基戊二酸; 1,1-环戊烷二乙酸

Database IDs

• CAS Number: 16713-66-9
• EC Number: 240-761-8
• MDL Number: MFCD00001388
• Beilstein Number: 2099523
• PubChem SID: 162091961; 24900020
• PubChem CID: 85558

CALCULATED PROPERTIES

• Acid pKa: 4.0486865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1802442
• LogD (pH = 7.4): -4.6638536
• Log P: 1.0585634
• Molar Refractivity: 44.5615 cm^3
• Polarizability: 17.71063 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-181°C; 180-181 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98+%; 99%
• Linear Formula: C5H8(CH2CO2H)2

DETAILS

MP Biomedicals - 02156816

Crystalline

MP Biomedicals - 05214714

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T21903

Packaging
25 g in glass bottle