2-(4-tert-butylphenoxymethyl)oxirane

• ChemBase ID: 150343
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: CC(C)(C)c1ccc(cc1)OCC1CO1
• Canonical SMILES: CC(c1ccc(cc1)OCC1OC1)(C)C
• InChI: InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3
• InChIKey: HHRACYLRBOUBKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxymethyl)oxirane
• IUPAC Traditional name: 2-(4-tert-butylphenoxymethyl)oxirane
• Synonyms: 4-tert-Butylphenyl 2,3-epoxypropyl ether; 4-tert-Butylphenyl glycidyl ether; 对叔丁基苯基-1-(2,3-环氧)丙基醚; 4-叔丁基苯基缩水甘油醚

Database IDs

• CAS Number: 3101-60-8
• EC Number: 221-453-2
• MDL Number: MFCD00005136
• PubChem SID: 24848877; 162244504
• PubChem CID: 18360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2018974
• LogD (pH = 7.4): 3.2018974
• Log P: 3.2018974
• Molar Refractivity: 59.9318 cm^3
• Polarizability: 23.78077 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165-170 °C/14 mmHg(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 1.038 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.515(lit.)

Safety Information

• RTECS: TX4250000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38-43
• Safety Statements: 26-39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H18O2

DETAILS

Sigma Aldrich - 148059

Packaging
25 g in glass bottle