(4aR,8aS)-decahydronaphthalen-1-one

• ChemBase ID: 146786
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1CC[C@H]2[C@H](C1)CCCC2=O
• Canonical SMILES: O=C1CCC[C@@H]2[C@@H]1CCCC2
• InChI: InChI=1S/C10H16O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h8-9H,1-7H2/t8-,9+/m1/s1
• InChIKey: AFEFRXAPJRCTOW-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-decahydronaphthalen-1-one
• IUPAC Traditional name: (4aR,8aS)-octahydro-2H-naphthalen-1-one
• Synonyms: trans-Decahydro-1-naphthalenone; trans-1-Decalone; 反式-1-十氢萘酮; 反-1-十酮

Database IDs

• CAS Number: 21370-71-8
• EC Number: 244-352-5
• MDL Number: MFCD00064175
• PubChem SID: 162240978; 24849624
• PubChem CID: 89486

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.743611
• LogD (pH = 7.4): 2.743611
• Log P: 2.743611
• Molar Refractivity: 44.7703 cm^3
• Polarizability: 17.763361 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32 °C(lit.)
• Boiling Point: 73 °C/1 mmHg(lit.)
• Flash Point: 195.8 °F; 91 °C

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H16O

DETAILS

Sigma Aldrich - 156655

Packaging
1 g in glass bottle