4-propylphenol

• ChemBase ID: 150029
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: CCCc1ccc(cc1)O
• Canonical SMILES: CCCc1ccc(cc1)O
• InChI: InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3
• InChIKey: KLSLBUSXWBJMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propylphenol
• IUPAC Traditional name: 4-propylphenol
• Synonyms: p-Propylphenol; 4-Propylphenol; 4-n-Propylphenol; 4-propylphenol; 对正丙基苯酚; 4-正丙基苯酚

Database IDs

• CAS Number: 645-56-7
• EC Number: 211-446-2
• MDL Number: MFCD00002395
• Beilstein Number: 1363429
• PubChem SID: 162244191; 24901830; 24898628
• PubChem CID: 12580
• FEMA ID: 3649
• Flavis Number: 4.05

CALCULATED PROPERTIES

• Acid pKa: 10.308028
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0722325
• LogD (pH = 7.4): 3.0717058
• Log P: 3.0722392
• Molar Refractivity: 42.2821 cm^3
• Polarizability: 16.395027 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-22°C
• Boiling Point: 232 °C(lit.); 232°C
• Flash Point: 106 °C; 106°C(222°F); 222.8 °F
• Density: 0.983; 0.983 g/mL at 25 °C(lit.)
• Refractive Index: 1.5230; n20/D 1.523(lit.)
• Hydrophobicity(logP): 3.032
• Organoleptic: medicinal

Safety Information

• RTECS: SM8610000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 3145; UN3145
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 22-34
• Safety Statements: 26-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H314-H318; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95%; 98%; 99%
• Grade: Halal; Kosher
• Linear Formula: CH3CH2CH2C6H4OH

DETAILS

Sigma Aldrich - W364908

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - P53802

Packaging
5 g in glass bottle