4-(4-methoxyphenyl)butan-2-one

• ChemBase ID: 76759
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O=C(CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCC(=O)C
• InChI: InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3
• InChIKey: PCBSXBYCASFXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)butan-2-one
• IUPAC Traditional name: 4-(4-methoxyphenyl)butan-2-one
• Synonyms: p-Anisylacetone; Anisylacetone; 4-(4-Methoxyphenyl)butan-2-one; 1-(p-METHOXYPHENYL)-3-BUTANONE; 4-(4-Methoxyphenyl)-2-butanone; 4-(4-甲氧基苯基)丁-2-酮; 茴香丙酮; 4-(4-甲氧苯基)-2-丁酮

Database IDs

• CAS Number: 104-20-1
• EC Number: 203-184-2
• MDL Number: MFCD00008791
• Beilstein Number: 1869592
• PubChem SID: 24883845; 162041662; 24896590; 24901238
• PubChem CID: 61007
• FEMA ID: 2672
• Council of Europe Number: 163
• Flavis Number: 7.029

CALCULATED PROPERTIES

• Acid pKa: 19.591543
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2275171
• LogD (pH = 7.4): 2.2275171
• Log P: 2.2275171
• Molar Refractivity: 51.9809 cm^3
• Polarizability: 20.282484 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 7-9°C; 8 °C(lit.)
• Boiling Point: 147-148°C/8mm; 152-153 °C/15 mmHg(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.046; 1.046 g/mL at 25 °C(lit.)
• Refractive Index: 1.5200; n20/D 1.519(lit.); n20/D 1.521
• Organoleptic: cherry; floral; raspberry; sweet

Safety Information

• Storage Warning: Irritant
• RTECS: EL9085500
• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97.0% (GC); ≥98%; 98%; 99%
• Grade: FG; Halal; Kosher; NI; purum
• Linear Formula: CH3OC6H4CH2CH2COCH3

DETAILS

MP Biomedicals - 05204659

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M19600

Packaging
10 g in glass bottle

Sigma Aldrich - W267201

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