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5779-95-3 molecular structure
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3,5-dimethylbenzaldehyde

ChemBase ID: 70140
Molecular Formular: C9H10O
Molecular Mass: 134.1751
Monoisotopic Mass: 134.07316494
SMILES and InChIs

SMILES:
C(=O)c1cc(cc(c1)C)C
Canonical SMILES:
O=Cc1cc(C)cc(c1)C
InChI:
InChI=1S/C9H10O/c1-7-3-8(2)5-9(4-7)6-10/h3-6H,1-2H3
InChIKey:
NBEFMISJJNGCIZ-UHFFFAOYSA-N

Cite this record

CBID:70140 http://www.chembase.cn/molecule-70140.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethylbenzaldehyde
IUPAC Traditional name
3,5-dimethylbenzaldehyde
Synonyms
3,5-Dimethylbenzaldehyde
3,5-Dimethylbenzaldehyde
3,5-二甲基苯甲醛
CAS Number
5779-95-3
EC Number
000-000-0
MDL Number
MFCD00082777
Beilstein Number
2038840
PubChem SID
162035865
24873997
PubChem CID
34225

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.712591  LogD (pH = 7.4) 2.712591 
Log P 2.712591  Molar Refractivity 42.7244 cm3
Polarizability 15.760478 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
8-10°C expand Show data source
Boiling Point
220-222°C expand Show data source
232 °C(lit.) expand Show data source
Flash Point
210.2 °F expand Show data source
99 °C expand Show data source
Density
0.998 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5375 expand Show data source
n20/D 1.538(lit.) expand Show data source
Hydrophobicity(logP)
2.493 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
(CH3)2C6H3CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 518050 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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