2-tert-butyl-5-methylphenol

• ChemBase ID: 106927
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: Cc1ccc(c(O)c1)C(C)(C)C
• Canonical SMILES: Cc1ccc(c(c1)O)C(C)(C)C
• InChI: InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3
• InChIKey: XOUQAVYLRNOXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-5-methylphenol
• IUPAC Traditional name: 2-tert-butyl-5-methylphenol
• Synonyms: 6-tert-BUTYL-m-CRESOL; 6-tert-BUTYL-3-METHYLPHENOL; 6-tert-Butyl-m-cresol; 2-tert-Butyl-5-methylphenol; 6-叔丁基间甲酚; 2-叔丁基-5-甲基苯酚

Database IDs

• CAS Number: 88-60-8
• EC Number: 201-842-3
• MDL Number: MFCD00002308
• PubChem SID: 24892153; 162093372
• PubChem CID: 6937
• Flavis Number: 4.078

CALCULATED PROPERTIES

• Acid pKa: 10.731532
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7281556
• LogD (pH = 7.4): 3.727957
• Log P: 3.7281582
• Molar Refractivity: 51.746 cm^3
• Polarizability: 20.007404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-118 °C/12 mmHg(lit.)
• Flash Point: 106 °C; 222.8 °F
• Density: 0.964 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.519(lit.)

Safety Information

• RTECS: SK1578180
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 3145
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-36/37/38; R:36/37/38
• Safety Statements: 26-36/37/39; S:20-25-26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3145 8/PG 3

Product Information

• Purity: ≥98%; 95%
• Linear Formula: (CH3)3CC6H3(CH3)OH

DETAILS

MP Biomedicals - 05208783

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05201929

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B97402

Packaging
1 L in glass bottle
5, 250 mL in glass bottle