1,3-bis(propan-2-yloxy)benzene

• ChemBase ID: 152207
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: CC(C)Oc1cccc(c1)OC(C)C
• Canonical SMILES: CC(Oc1cccc(c1)OC(C)C)C
• InChI: InChI=1S/C12H18O2/c1-9(2)13-11-6-5-7-12(8-11)14-10(3)4/h5-10H,1-4H3
• InChIKey: REKFSOLBSHAFDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yloxy)benzene
• IUPAC Traditional name: 1,3-diisopropoxybenzene
• Synonyms: 1,3-Diisopropoxybenzene; 1,3-二异丙氧基苯

Database IDs

• CAS Number: 79128-08-8
• MDL Number: MFCD07784412
• PubChem SID: 24884376; 162246352
• PubChem CID: 10985468

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2046692
• LogD (pH = 7.4): 3.2046692
• Log P: 3.2046692
• Molar Refractivity: 57.3192 cm^3
• Polarizability: 22.734482 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89.5-95 °C/3 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 0.964 g/mL at 25 °C
• Refractive Index: n20/D 1.495

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36-51/53
• Safety Statements: 26-60-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H18O2

DETAILS

Sigma Aldrich - 658766

Packaging
5, 25 g in glass bottle