(1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane

• ChemBase ID: 156925
• Molecular Formular: C18H26O2
• Molecular Mass: 274.39784
• Monoisotopic Mass: 274.19328007
• SMILES: Cc1ccccc1CO[C@@H]1C[C@]2(CC[C@@]1(O2)C)C(C)C
• Canonical SMILES: CC([C@@]12CC[C@](O2)([C@@H](C1)OCc1ccccc1C)C)C
• InChI: InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m1/s1
• InChIKey: QMTNOLKHSWIQBE-FGTMMUONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,2R,4R)-4-isopropyl-1-methyl-2-[(2-methylphenyl)methoxy]-7-oxabicyclo[2.2.1]heptane
• Synonyms: Cinmethylin; exo-1-Methyl-4-(1-methylethyl)-2-[(2- methylphenyl)methoxy]-7-oxabicyclo[2.2.1]heptane; 1-甲基-4-(1-甲基乙基)-2-(2-甲基苯基甲氧基)-7-噁二环[2,2,1]庚烷; 环庚草醚

Database IDs

• CAS Number: 87818-31-3
• EC Number: 402-410-9
• MDL Number: MFCD01632785
• PubChem SID: 162251062
• PubChem CID: 91745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2376504
• LogD (pH = 7.4): 4.2376504
• Log P: 4.2376504
• Molar Refractivity: 81.4298 cm^3
• Polarizability: 32.283123 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 147 °C; 296.6 °F

Safety Information

• RTECS: RN8762000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20-51/53
• Safety Statements: 23-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H332-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Description: mixture of isomers
• Empirical Formula (Hill Notation): C18H26O2

DETAILS

Sigma Aldrich - 34237

Legal Information
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