4-{1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl}but-3-en-2-one

• ChemBase ID: 135441
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: CC(=O)C=CC1C(CCC2C1(O2)C)(C)C
• Canonical SMILES: CC(=O)C=CC1C(C)(C)CCC2C1(C)O2
• InChI: InChI=1S/C13H20O2/c1-9(14)5-6-10-12(2,3)8-7-11-13(10,4)15-11/h5-6,10-11H,7-8H2,1-4H3
• InChIKey: ODMUHAHUBCUABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl}but-3-en-2-one; (3E)-4-{1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl}but-3-en-2-one
• IUPAC Traditional name: 4-{1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl}but-3-en-2-one; (3E)-4-{1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl}but-3-en-2-one
• Synonyms: 4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl)-3-buten-2-one, mixture of cis and trans; 4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl)-3-buten-2-one, tech.; 4-(1,3,3-三甲基-7-氧杂二环[4.1.0]庚-2-基)-3-丁烯-2-酮，顺反异构体混合物; 4-(1,3,3-三甲基-7-氧二环[4.1.0]庚-2-基)-3-丁烯-2-酮, tech.

Database IDs

• CAS Number: 190059-33-7
• MDL Number: MFCD07784337
• PubChem SID: 162229715; 24880643
• PubChem CID: 57031612

CALCULATED PROPERTIES

• Acid pKa: 19.840223
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4964538
• LogD (pH = 7.4): 2.4964538
• Log P: 2.4964538
• Molar Refractivity: 60.7722 cm^3
• Polarizability: 23.737547 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.039; 1.039 g/mL at 25 °C
• Refractive Index: 1.491; n20/D 1.491

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C13H20O2

DETAILS

Sigma Aldrich - 572462

Packaging
5 g in glass bottle