[4-(propan-2-yl)phenyl]methanol

• ChemBase ID: 85688
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: OCc1ccc(cc1)C(C)C
• Canonical SMILES: OCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3
• InChIKey: OIGWAXDAPKFNCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yl)phenyl]methanol
• IUPAC Traditional name: cuminol
• Synonyms: p-ISOPROPYL BENZYL ALCOHOL; (4-Isopropylphenyl)methanol; 4-Isopropylbenzyl alcohol; Cumic alcohol; 4-Isopropylbenzyl alcohol; 枯醇; 4-异丙基苯甲醇; 4-异丙基苄醇

Database IDs

• CAS Number: 536-60-7
• EC Number: 208-640-4
• MDL Number: MFCD00004663
• Beilstein Number: 636665
• Merck Index: 142619
• PubChem SID: 24901404; 24851732; 162072804
• PubChem CID: 325
• FEMA ID: 2933
• Council of Europe Number: 88
• Flavis Number: 2.039

CALCULATED PROPERTIES

• Acid pKa: 15.049781
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.450905
• LogD (pH = 7.4): 2.450905
• Log P: 2.450905
• Molar Refractivity: 47.0647 cm^3
• Polarizability: 18.250988 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-28°C; 28°C
• Boiling Point: 135-136 °C/26 mmHg(lit.); 135-136°C/26mm; 248@760mm°C
• Flash Point: >110°C(230°F); 112°C; 113 °C; 235.4 °F
• Density: 0.980; 0.982 g/mL at 25 °C(lit.)
• Refractive Index: 1.5200; n20/D 1.519(lit.)
• Organoleptic: floral

Safety Information

• Storage Warning: Harmful
• RTECS: GZ7260000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 22-38; R:22
• Safety Statements: 26-36; 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97%; 97%; tech. 90%
• Grade: Kosher; NI
• Linear Formula: (CH3)2CHC6H4CH2OH

DETAILS

MP Biomedicals - 05224100

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W293318

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

Sigma Aldrich - 196037

Packaging
25 g in glass bottle