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27956-35-0 molecular structure
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2-(4-methylphenyl)propanedial

ChemBase ID: 10103
Molecular Formular: C10H10O2
Molecular Mass: 162.1852
Monoisotopic Mass: 162.06807956
SMILES and InChIs

SMILES:
c1(C(C=O)C=O)ccc(cc1)C
Canonical SMILES:
O=CC(c1ccc(cc1)C)C=O
InChI:
InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)10(6-11)7-12/h2-7,10H,1H3
InChIKey:
TXQHUJPDCFREEC-UHFFFAOYSA-N

Cite this record

CBID:10103 http://www.chembase.cn/molecule-10103.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylphenyl)propanedial
IUPAC Traditional name
2-(4-methylphenyl)propanedial
Synonyms
2-(4-methylphenyl)propanedial
2-(4-Methylphenyl)malonaldehyde
(4-Methylphenyl)propane-1,3-dial
4-(1,3-Dioxoprop-2-yl)toluene
(4-methylphenyl)malonaldehyde
CAS Number
27956-35-0
53868-45-4
MDL Number
MFCD01366397
MFCD00216506
PubChem SID
160973410
PubChem CID
2736930

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.599043  H Acceptors
H Donor LogD (pH = 5.5) 1.5384204 
LogD (pH = 7.4) 1.3292222  Log P 1.5418619 
Molar Refractivity 46.8477 cm3 Polarizability 17.75596 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
129 - 131°C expand Show data source
131-134°C expand Show data source
135 - 137 °C expand Show data source
Hydrophobicity(logP)
1.656 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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