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122-84-9 molecular structure
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1-(4-methoxyphenyl)propan-2-one

ChemBase ID: 69440
Molecular Formular: C10H12O2
Molecular Mass: 164.20108
Monoisotopic Mass: 164.08372962
SMILES and InChIs

SMILES:
CC(=O)Cc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)CC(=O)C
InChI:
InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
InChIKey:
WFWKNGZODAOLEO-UHFFFAOYSA-N

Cite this record

CBID:69440 http://www.chembase.cn/molecule-69440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methoxyphenyl)propan-2-one
IUPAC Traditional name
1-(4-methoxyphenyl)propan-2-one
Synonyms
1-(4-Methoxyphenyl)propan-2-one
4-Methoxyphenylacetone 98%
4-Methoxybenzyl methyl ketone
4-Methoxyphenylacetone
4-Methoxyphenylacetone
1-(p-Methoxyphenyl)-2-propanone
1-(4-methoxyphenyl)propan-2-one
4-Methoxyphenylacetone
1-(4-Methoxyphenyl)-2-propanone
p-Acetonylanisole
p-Anisylacetone
NSC 22983
NSC 46101
对甲氧苯基丙酮
4-甲氧基苯基丙酮
4-甲氧基苯基丙酮
对甲氧基苯基丙酮
4-甲氧基苯乙酮
CAS Number
122-84-9
EC Number
204-578-7
MDL Number
MFCD00008773
Beilstein Number
2044332
PubChem SID
24851896
24883593
24901239
162035166
PubChem CID
31231
FEMA ID
2674
Council of Europe Number
2047
Flavis Number
7.087

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.819244  H Acceptors
H Donor LogD (pH = 5.5) 1.7829484 
LogD (pH = 7.4) 1.7829484  Log P 1.7829484 
Molar Refractivity 47.3799 cm3 Polarizability 18.438221 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Liquid expand Show data source
Boiling Point
145 °C/25 mmHg(lit.) expand Show data source
145°C at 25 mm Hg expand Show data source
148-150°C/9mm expand Show data source
266-268°C expand Show data source
Flash Point
101°C(213°F) expand Show data source
102 °C expand Show data source
215.6 °F expand Show data source
Density
1.067 expand Show data source
1.067 g/mL at 25 °C(lit.) expand Show data source
1.069 expand Show data source
Refractive Index
1.525 expand Show data source
1.5250 expand Show data source
n20/D 1.525 expand Show data source
n20/D 1.525(lit.) expand Show data source
Organoleptic
caramel; creamy; vanilla expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
UC2990000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
≥95% (GC) expand Show data source
≥97% expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
Kosher expand Show data source
NI expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3OC6H4CH2COCH3 expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - W267406 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum
Sigma Aldrich - 199176 external link
Packaging
10, 50 g in glass bottle
Toronto Research Chemicals - M265790 external link
A volatile compound released by flowering plants to attractant insects

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Guerrini, A., et al.: J. Agric. Food Chem., 54, 7778 (2006)
  • • Iwasaki, A., et al.: App. Microbiol. Biotechnol., 69, 499 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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