2-methyl-5-(propan-2-yl)phenol

• ChemBase ID: 104211
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CC(C)c1cc(O)c(C)cc1
• Canonical SMILES: CC(c1ccc(c(c1)O)C)C
• InChI: InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
• InChIKey: RECUKUPTGUEGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(propan-2-yl)phenol
• IUPAC Traditional name: karvakrol; carvacrol
• Synonyms: 5-Isopropyl-2-methylphenol; Carvacrol; Carvacrol; 5-ISOPROPYL-2-METHYLPHENOL; ISOTHYMOL; Carvacrol; 5-异丙基-2-甲基苯酚; 香芹酚

Database IDs

• CAS Number: 499-75-2
• EC Number: 207-889-6
• MDL Number: MFCD00002236
• Beilstein Number: 1860514
• PubChem SID: 162092451; 24900943; 24853174; 24857025
• PubChem CID: 10364
• CHEMBL: 281202
• Chemspider ID: 21105867
• FEMA ID: 2245
• KEGG ID: C09840
• Unique Ingredient Identifier: 9B1J4V995Q
• Wikipedia Title: Carvacrol
• Council of Europe Number: 2055
• Flavis Number: 4.031

CALCULATED PROPERTIES

• Acid pKa: 10.422968
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4281058
• LogD (pH = 7.4): 3.4277015
• Log P: 3.428111
• Molar Refractivity: 47.2709 cm^3
• Polarizability: 18.161839 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water; soluble in ethanol, diethyl ether, carbon tetrachloride, acetone
• Melting Point: 1°C; 3-4 °C(lit.)
• Boiling Point: 236-237 °C(lit.); 237.7°C
• Flash Point: 106 °C; 222.8 °F
• Density: 0.976 g/mL at 20 °C(lit.); 0.9772 g/cm^3 at 20 °C; 0.98 g/ml
• Refractive Index: n20/D 1.522(lit.); n20/D 1.523; n20/D 1.524

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: FI1225000
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34; R:22
• Safety Statements: 26-36/37/39-45; S:36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Gene Information: human ... UGT1A4(54657)
• Allergens: no known allergens

Product Information

• Purity: ≥97.0% (GC); ≥98%; ≥98.0% (GC); 95+%; 97%; 98%
• Grade: analytical standard; FG; Halal; Kosher; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2CHC6H3(CH3)OH

DETAILS

MP Biomedicals - 02155127

(Carvacrol) 1 ml = approx. 0.98 g

Sigma Aldrich - 282197

Packaging
10, 50 g in glass bottle

Sigma Aldrich - W224502

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

Sigma Aldrich - 22051

Caution
may discolor to yellow on storage