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

• ChemBase ID: 69590
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C1(CCCCC1)(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CC1(CCCCC1)CC(=O)O
• InChI: InChI=1S/C10H16O4/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H,11,12)(H,13,14)
• InChIKey: YQPCHPBGAALCRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(carboxymethyl)cyclohexyl]acetic acid
• IUPAC Traditional name: [1-(carboxymethyl)cyclohexyl]acetic acid
• Synonyms: 1,1-Bis(carboxymethyl)cyclohexane; NSC 169443; NSC 39839; 1,1-Cyclohexanediacetic acid; 1,1-Cyclohexanediacetic acid; 1,1-Cyclohexanediaceticacid; 3,3-Pentamethyleneglutaric acid; 1,1-环己基二乙酸; 1,1-环己烷二乙酸

Database IDs

• CAS Number: 4355-11-7
• EC Number: 224-427-9
• MDL Number: MFCD00001519
• PubChem SID: 162035316; 24850058
• PubChem CID: 78061

CALCULATED PROPERTIES

• Acid pKa: 4.1377106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.582658
• LogD (pH = 7.4): -4.0894723
• Log P: 1.503132
• Molar Refractivity: 49.1625 cm^3
• Polarizability: 19.531307 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dmso; Methanol
• Apperance: White Solid
• Melting Point: 171-173°C; 178-182°C; 181-185 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; 26-37/39; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: C6H10(CH2CO2H)2

DETAILS

MP Biomedicals - 05206712

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 171344

Packaging
5, 25 g in glass bottle