(4aR)-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

• ChemBase ID: 137824
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: C[C@]12CCCCC1=CC(=O)CC2
• Canonical SMILES: O=C1CC[C@@]2(C(=C1)CCCC2)C
• InChI: InChI=1S/C11H16O/c1-11-6-3-2-4-9(11)8-10(12)5-7-11/h8H,2-7H2,1H3/t11-/m1/s1
• InChIKey: OHERZLWVBJCXOF-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR)-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
• IUPAC Traditional name: (4aR)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
• Synonyms: (R)-(-)-10-Methyl-1(9)-octal-2-one; (R)-(-)-4,4a,5,6,7,8-Hexahydro-4a-methyl-2(3H)-naphthalenone; (R)-(-)-10-甲基-1(9)-辛基-2-酮; (R)-(-)-4,4a,5,6,7,8-六氢-4a-甲基-2(3H)-萘酮

Database IDs

• CAS Number: 63975-59-7
• MDL Number: MFCD00009959
• Beilstein Number: 2046095
• PubChem SID: 162232085; 24874497
• PubChem CID: 2724473

CALCULATED PROPERTIES

• Acid pKa: 19.362263
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7418566
• LogD (pH = 7.4): 2.7418566
• Log P: 2.7418566
• Molar Refractivity: 50.0462 cm^3
• Polarizability: 19.369217 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155 °C/17 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.018 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.525; n20/D 1.525(lit.)
• Optical Rotation: [α]19/D -208.3°, c = 1 in ethanol; [α]20/D -210±10°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC); 97%
• Empirical Formula (Hill Notation): C11H16O

DETAILS

Sigma Aldrich - 52560

Other Notes
Chiral building block1,2