5-(hex-3-en-1-yl)oxolan-2-one

• ChemBase ID: 156544
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: CC/C=C/CCC1CCC(=O)O1
• Canonical SMILES: CC/C=C/CCC1CCC(=O)O1
• InChI: InChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3
• InChIKey: NKNGVPNCSFZRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hex-3-en-1-yl)oxolan-2-one
• IUPAC Traditional name: 5-(hex-3-en-1-yl)oxolan-2-one
• Synonyms: cis-γ-(3-Hexen-1-yl)butyrolactone; cis-7-Decen-4-olide; γ-Jasmolactone; 顺式-γ-(3-己烯-1-基)丁内酯; 顺式-7-癸烯-4-内酯; γ-茉莉内酯

Database IDs

• CAS Number: 93787-95-2
• MDL Number: MFCD00216723
• Beilstein Number: 3403
• PubChem SID: 24880348; 162250681
• PubChem CID: 6379721

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5050018
• LogD (pH = 7.4): 2.5050018
• Log P: 2.5050018
• Molar Refractivity: 48.7715 cm^3
• Polarizability: 18.940886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 0.980 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.466

Safety Information

• German water hazard class: 3
• Safety Statements: 23-24/25

Product Information

• Purity: ≥95.0% (GC)
• Grade: purum
• Empirical Formula (Hill Notation): C10H16O2

DETAILS

Sigma Aldrich - 56715

Other Notes
Important constituent of essential oils1