(1R,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

• ChemBase ID: 149968
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: CC1([C@@H]2C[C@H]1C1(C(C2)O1)C)C
• Canonical SMILES: CC1(C)[C@H]2CC3C([C@@H]1C2)(C)O3
• InChI: InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8?,10?/m1/s1
• InChIKey: NQFUSWIGRKFAHK-BGPATTHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^2,^4]octane
• IUPAC Traditional name: (1R,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^2,^4]octane
• Synonyms: α-Pinene oxide; α-环氧蒎烷

Database IDs

• CAS Number: 1686-14-2
• EC Number: 216-869-6
• MDL Number: MFCD00066955
• PubChem SID: 162244130; 24853058
• PubChem CID: 24744098

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9788337
• LogD (pH = 7.4): 1.9788337
• Log P: 1.9788337
• Molar Refractivity: 43.4058 cm^3
• Polarizability: 17.653168 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-103 °C/50 mmHg(lit.)
• Flash Point: 150.8 °F; 66 °C
• Density: 0.964 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.469(lit.)

Safety Information

• RTECS: TK4565000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H16O

DETAILS

Sigma Aldrich - 218308

Packaging
50, 250 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 218308.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.