5-[(dimethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

• ChemBase ID: 149625
• Molecular Formular: C9H13NO4
• Molecular Mass: 199.20382
• Monoisotopic Mass: 199.0844579
• SMILES: CC1(OC(=O)C(=CN(C)C)C(=O)O1)C
• Canonical SMILES: CN(C=C1C(=O)OC(OC1=O)(C)C)C
• InChI: InChI=1S/C9H13NO4/c1-9(2)13-7(11)6(5-10(3)4)8(12)14-9/h5H,1-4H3
• InChIKey: YKMXFLMJEHHKMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 5-[(dimethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• Synonyms: 5-(Dimethylaminomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione; 5-(二甲氨基亚甲基)-2,2-二甲基-1,3-二氧己环-4,6-二酮

Database IDs

• CAS Number: 75039-60-0
• MDL Number: MFCD00075223
• PubChem SID: 162243788; 24860914
• PubChem CID: 2751156

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7859943
• LogD (pH = 7.4): 0.8814877
• Log P: 0.8828517
• Molar Refractivity: 49.313 cm^3
• Polarizability: 19.096981 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-123 °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: 99%
• Empirical Formula (Hill Notation): C9H13NO4

DETAILS

Sigma Aldrich - 341231

Packaging
1, 10 g in glass bottle