2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetic acid

• ChemBase ID: 150018
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: CC(=O)[C@@H]1C[C@@H](C1(C)C)CC(=O)O
• Canonical SMILES: OC(=O)C[C@H]1C[C@H](C1(C)C)C(=O)C
• InChI: InChI=1S/C10H16O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h7-8H,4-5H2,1-3H3,(H,12,13)/t7-,8+/m1/s1
• InChIKey: SIZDUQQDBXJXLQ-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetic acid
• IUPAC Traditional name: [(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetic acid
• Synonyms: cis-3-Acetyl-2,2-dimethylcyclobutaneacetic acid; cis-Pinonic acid; 顺式-3-乙酰基-2,2-二甲基环丁烷乙酸; 蒎酮酸

Database IDs

• CAS Number: 61826-55-9
• MDL Number: MFCD00001327
• PubChem SID: 162244180; 24846960
• PubChem CID: 719233

CALCULATED PROPERTIES

• Acid pKa: 4.6386504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41264552
• LogD (pH = 7.4): -1.3646499
• Log P: 1.3290569
• Molar Refractivity: 48.0337 cm^3
• Polarizability: 19.034023 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: CH3COC4H4(CH3)2CH2CO2H

DETAILS

Sigma Aldrich - 110108

Packaging
5 g in glass bottle