(2R,3S)-2-decyl-3-(5-methylhexyl)oxirane

• ChemBase ID: 138728
• Molecular Formular: C19H38O
• Molecular Mass: 282.50442
• Monoisotopic Mass: 282.29226584
• SMILES: CCCCCCCCCC[C@@H]1[C@@H](O1)CCCCC(C)C
• Canonical SMILES: CCCCCCCCCC[C@H]1O[C@H]1CCCCC(C)C
• InChI: InChI=1S/C19H38O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19+/m1/s1
• InChIKey: HFOFYNMWYRXIBP-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-decyl-3-(5-methylhexyl)oxirane
• IUPAC Traditional name: (2R,3S)-2-decyl-3-(5-methylhexyl)oxirane
• Synonyms: Disparlure; cis-7,8-Epoxy-2-methyloctadecane; 顺式-7,8-环氧-2-甲基十八烷; 环氧十九烷

Database IDs

• CAS Number: 29804-22-6
• EC Number: 249-861-6
• MDL Number: MFCD00010528
• PubChem SID: 162232979
• PubChem CID: 62850

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.4530625
• LogD (pH = 7.4): 7.4530625
• Log P: 7.4530625
• Molar Refractivity: 88.6897 cm^3
• Polarizability: 35.736122 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 141.8 °F; 61 °C

Safety Information

• RTECS: RR0473000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C19H38O