2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid

• ChemBase ID: 146637
• Molecular Formular: C7H10O5
• Molecular Mass: 174.1513
• Monoisotopic Mass: 174.05282342
• SMILES: CC1(O[C@H](C(=O)O1)CC(=O)O)C
• Canonical SMILES: OC(=O)C[C@@H]1OC(OC1=O)(C)C
• InChI: InChI=1S/C7H10O5/c1-7(2)11-4(3-5(8)9)6(10)12-7/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
• InChIKey: IDQOCLIWDMZKBZ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid
• IUPAC Traditional name: [(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid
• Synonyms: (S)-[2,2-Dimethyl-5-oxodioxolan-4-yl]acetic acid; (S)-(+)-2,2-Dimethyl-5-oxo-1,3-dioxolane-4-acetic acid; (S)-2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid; (S)-[2,2-二甲基-5-氧代二氧戊环-4-基]乙酸; (S)-(+)-2,2-二甲基-5-氧代-1,3-二氧戊环-4-乙酸

Database IDs

• CAS Number: 73991-95-4
• MDL Number: MFCD00211273
• PubChem SID: 162240831; 24868193
• PubChem CID: 641720

CALCULATED PROPERTIES

• Acid pKa: 3.9115345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5030286
• LogD (pH = 7.4): -3.116043
• Log P: 0.09155074
• Molar Refractivity: 37.1001 cm^3
• Polarizability: 15.08706 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-112 °C(lit.)
• Optical Rotation: [α]23/D +3.7°, c = 1 in chloroform

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: 95%; 95+%
• Empirical Formula (Hill Notation): C7H10O5

DETAILS

Sigma Aldrich - 445584

Packaging
5 g in glass bottle