4-{[(2S,3S)-3-propyloxiran-2-yl]methoxy}phenyl 4-(decyloxy)benzoate

• ChemBase ID: 146500
• Molecular Formular: C29H40O5
• Molecular Mass: 468.6249
• Monoisotopic Mass: 468.28757438
• SMILES: CCCCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)OC[C@H]1[C@@H](O1)CCC
• Canonical SMILES: CCCCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)OC[C@@H]1O[C@H]1CCC
• InChI: InChI=1S/C29H40O5/c1-3-5-6-7-8-9-10-11-21-31-24-15-13-23(14-16-24)29(30)33-26-19-17-25(18-20-26)32-22-28-27(34-28)12-4-2/h13-20,27-28H,3-12,21-22H2,1-2H3/t27-,28-/m0/s1
• InChIKey: SDWUPBPBMWMRLN-NSOVKSMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2S,3S)-3-propyloxiran-2-yl]methoxy}phenyl 4-(decyloxy)benzoate
• IUPAC Traditional name: 4-{[(2S,3S)-3-propyloxiran-2-yl]methoxy}phenyl 4-(decyloxy)benzoate
• Synonyms: WP 46; 4-[(S,S)-2,3-Epoxyhexyloxy]phenyl 4-(decyloxy)benzoate; 4-(癸氧基)苯甲酸-4-[(S,S)-2,3-环氧己氧基]苯酯

Database IDs

• CAS Number: 107133-34-6
• MDL Number: MFCD19707056
• PubChem SID: 24859383; 162240695
• PubChem CID: 14047308

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.535583
• LogD (pH = 7.4): 8.535583
• Log P: 8.535583
• Molar Refractivity: 134.5554 cm^3
• Polarizability: 53.259197 Å^3
• Polar Surface Area: 57.29 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -12°, c = 1 in chloroform-d

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C29H40O5

DETAILS

Sigma Aldrich - 328537

Packaging
100 mg in glass bottle