2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid

• ChemBase ID: 121869
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)O
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)O
• InChI: InChI=1S/C8H10O4/c1-8(2)4-5(9)3-6(12-8)7(10)11/h3H,4H2,1-2H3,(H,10,11)
• InChIKey: ANKQOBXQEHGUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid
• IUPAC Traditional name: 6,6-dimethyl-4-oxo-5H-pyran-2-carboxylic acid
• Synonyms: 3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid; 2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid; 3,4-二氢-2,2-二甲基-4-氧代-2H-吡喃-6-羧酸

Database IDs

• CAS Number: 80866-93-9
• EC Number: 279-596-1
• MDL Number: MFCD00006575
• PubChem SID: 162216222; 24851707
• PubChem CID: 198592

CALCULATED PROPERTIES

• Acid pKa: 2.9509175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0007167
• LogD (pH = 7.4): -2.9631677
• Log P: 0.5183743
• Molar Refractivity: 42.074 cm^3
• Polarizability: 15.876 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 °C (dec.)(lit.)

Safety Information

• RTECS: UP6990000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H10O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 195723

Packaging
5 g in glass bottle