3-tert-butylhexanedioic acid

• ChemBase ID: 136759
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: CC(C)(C)C(CCC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CCC(C(C)(C)C)CC(=O)O
• InChI: InChI=1S/C10H18O4/c1-10(2,3)7(6-9(13)14)4-5-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)
• InChIKey: LHSCNQRBIIDZCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butylhexanedioic acid
• IUPAC Traditional name: 3-tert-butylhexanedioic acid
• Synonyms: 3-tert-Butyladipic acid; 3-tert-Butylhexanedioic acid; 3-叔丁基己二酸

Database IDs

• CAS Number: 10347-88-3
• EC Number: 233-759-3
• MDL Number: MFCD00020550
• PubChem SID: 24866698; 162231028
• PubChem CID: 98967

CALCULATED PROPERTIES

• Acid pKa: 4.312672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.030554032
• LogD (pH = 7.4): -3.4940875
• Log P: 1.8093083
• Molar Refractivity: 50.9123 cm^3
• Polarizability: 20.239363 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115 °C(lit.); 114-117°C
• Flash Point: 114 - 117 °C; 237.2 - 242.6 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: HO2CCH2CH2CH[C(CH3)3]CH2CO2H