octahydro-2H-1-benzopyran-2-one

• ChemBase ID: 137085
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C1CCC2C(C1)CCC(=O)O2
• Canonical SMILES: O=C1CCC2C(O1)CCCC2
• InChI: InChI=1S/C9H14O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2
• InChIKey: MSFLYJIWLHSQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-2H-1-benzopyran-2-one
• IUPAC Traditional name: octahydro-1-benzopyran-2-one
• Synonyms: Bicyclononalactone; Octahydrocoumarin; 双环壬内酯; 八氢香豆素

Database IDs

• CAS Number: 4430-31-3
• EC Number: 224-623-4
• MDL Number: MFCD00221714
• PubChem SID: 162231350
• PubChem CID: 20487
• FEMA ID: 3791
• Flavis Number: 13.161

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.879033
• LogD (pH = 7.4): 1.879033
• Log P: 1.879033
• Molar Refractivity: 41.1223 cm^3
• Polarizability: 16.619864 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145 °C/16 mmHg(lit.)
• Flash Point: 177.8 °F; 81 °C
• Density: 1.092 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.492(lit.)
• Organoleptic: caramel; coconut; creamy; floral

Safety Information

• RTECS: GN8261500
• German water hazard class: 2

Product Information

• Purity: ≥98% (mixture of cis and trans)
• Empirical Formula (Hill Notation): C9H14O2

DETAILS

Sigma Aldrich - W379107

Biochem/physiol Actions
Odor at 1.0%
Taste at 100 ppm