2-ethoxy-1-methyl-4-(propan-2-yl)benzene

• ChemBase ID: 137598
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: CCOc1cc(ccc1C)C(C)C
• Canonical SMILES: CCOc1cc(ccc1C)C(C)C
• InChI: InChI=1S/C12H18O/c1-5-13-12-8-11(9(2)3)7-6-10(12)4/h6-9H,5H2,1-4H3
• InChIKey: DOTAGKFIHPPPTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-methyl-4-(propan-2-yl)benzene
• IUPAC Traditional name: 2-ethoxy-4-isopropyl-1-methylbenzene
• Synonyms: Carvacryl ethyl ether; 香芹酚乙醚

Database IDs

• CAS Number: 4732-13-2
• EC Number: 225-238-4
• MDL Number: MFCD00209501
• PubChem SID: 24900944; 162231860
• PubChem CID: 527268
• FEMA ID: 2246
• Council of Europe Number: 11840
• Flavis Number: 4.038

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.930813
• LogD (pH = 7.4): 3.930813
• Log P: 3.930813
• Molar Refractivity: 56.5018 cm^3
• Polarizability: 21.929213 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 229 °C(lit.)
• Density: 0.914 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4965(lit.)
• Organoleptic: spicy; herbaceous

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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: ≥98%
• Grade: Kosher
• Empirical Formula (Hill Notation): C12H18O