1-(4-butoxyphenyl)ethan-1-one

• ChemBase ID: 27454
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(c1ccc(cc1)OCCCC)C
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H16O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h5-8H,3-4,9H2,1-2H3
• InChIKey: YYLCJWIQUFHYMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-butoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-butoxyphenyl)ethanone
• Synonyms: 1-(4-Butoxyphenyl)ethanone; 4'-n-Butoxyacetophenone; 4'-n-Butoxyacetophenone; 4′-Butoxyacetophenone; 4-正丁氧基苯乙酮; 4′-丁氧基苯乙酮

Database IDs

• CAS Number: 5736-89-0
• EC Number: 227-248-4
• MDL Number: MFCD00027200
• Beilstein Number: 637894
• PubChem SID: 160990761; 24878486
• PubChem CID: 79814

CALCULATED PROPERTIES

• Acid pKa: 16.276037
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6971211
• LogD (pH = 7.4): 2.6971211
• Log P: 2.6971211
• Molar Refractivity: 56.7976 cm^3
• Polarizability: 22.105942 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-27°C
• Boiling Point: 172-173°C/18mm; 302-304 °C(lit.)
• Flash Point: >110°C(230°F)
• Density: 1.011; 1.017 g/mL at 25 °C(lit.)
• Refractive Index: 1.5270; n20/D 1.531(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H313
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3(CH2)3OC6H4COCH3

DETAILS

Sigma Aldrich - 540641

Packaging
5 g in glass bottle