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150990-60-6 molecular structure
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3-(diethoxymethyl)benzaldehyde

ChemBase ID: 141958
Molecular Formular: C12H16O3
Molecular Mass: 208.25364
Monoisotopic Mass: 208.10994437
SMILES and InChIs

SMILES:
CCOC(c1cccc(c1)C=O)OCC
Canonical SMILES:
CCOC(c1cccc(c1)C=O)OCC
InChI:
InChI=1S/C12H16O3/c1-3-14-12(15-4-2)11-7-5-6-10(8-11)9-13/h5-9,12H,3-4H2,1-2H3
InChIKey:
ZNUTVQHYWZPSSR-UHFFFAOYSA-N

Cite this record

CBID:141958 http://www.chembase.cn/molecule-141958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(diethoxymethyl)benzaldehyde
IUPAC Traditional name
3-(diethoxymethyl)benzaldehyde
Synonyms
3-(Diethoxymethyl)benzaldehyde
3-(二乙氧基甲基)苯甲醛
CAS Number
150990-60-6
MDL Number
MFCD05865199
PubChem SID
162236190
24882741
PubChem CID
16217710

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
635839 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217710 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5540433  LogD (pH = 7.4) 2.5540433 
Log P 2.5540433  Molar Refractivity 59.4874 cm3
Polarizability 22.802372 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
160 °C/35 mmHg(lit.) expand Show data source
Flash Point
154.4 °F expand Show data source
68 °C expand Show data source
Density
1.024 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5050(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H16O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 635839 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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