3-decyloxolan-2-one

• ChemBase ID: 145360
• Molecular Formular: C14H26O2
• Molecular Mass: 226.35504
• Monoisotopic Mass: 226.19328007
• SMILES: CCCCCCCCCCC1CCOC1=O
• Canonical SMILES: CCCCCCCCCCC1CCOC1=O
• InChI: InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-13-11-12-16-14(13)15/h13H,2-12H2,1H3
• InChIKey: KYJJUDFDEQLXEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-decyloxolan-2-one
• IUPAC Traditional name: 3-decyloxolan-2-one
• Synonyms: 3-Decyldihydro-2(3H)-furanone; 3-癸基二氢-2(3H)-呋喃酮

Database IDs

• CAS Number: 2983-19-9
• MDL Number: MFCD00506156
• PubChem SID: 162239566; 24873629
• PubChem CID: 4349991

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6936555
• LogD (pH = 7.4): 4.6936555
• Log P: 4.6936555
• Molar Refractivity: 66.2916 cm^3
• Polarizability: 26.551313 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28.5-31.5 °C(lit.)
• Boiling Point: 337-341 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C14H26O2

DETAILS

Sigma Aldrich - 512397

Packaging
10 g in glass bottle