(6R)-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran

• ChemBase ID: 156889
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: Cc1coc2c1CC[C@H](C2)C
• Canonical SMILES: C[C@@H]1CCc2c(C1)occ2C
• InChI: InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1
• InChIKey: YGWKXXYGDYYFJU-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran
• IUPAC Traditional name: menthofuran
• Synonyms: (R)-3,6-Dimethyl-4,5,6,7-tetrahydrobenzofuran; (+)-Menthofuran; (R)-3,6-二甲基-4,5,6,7-四氢苯并呋喃; (+)-薄荷呋喃

Database IDs

• CAS Number: 17957-94-7
• MDL Number: MFCD00142332
• Beilstein Number: 2729
• PubChem SID: 24882793; 162251026
• PubChem CID: 442478

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1302795
• LogD (pH = 7.4): 3.1302798
• Log P: 3.1302798
• Molar Refractivity: 45.6749 cm^3
• Polarizability: 17.277023 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204-206 °C(lit.)
• Density: 0.97 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.484
• Optical Rotation: [α]/D +97±5°, neat; [α]20/D +100±2°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); ≥99.0% (sum of enantiomers, GC)
• Grade: analytical standard, for terpene analysis; technical
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H14O