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52480-43-0 molecular structure
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4,5-dimethylfuran-2-carbaldehyde

ChemBase ID: 79276
Molecular Formular: C7H8O2
Molecular Mass: 124.13722
Monoisotopic Mass: 124.0524295
SMILES and InChIs

SMILES:
o1c(c(cc1C=O)C)C
Canonical SMILES:
O=Cc1oc(c(c1)C)C
InChI:
InChI=1S/C7H8O2/c1-5-3-7(4-8)9-6(5)2/h3-4H,1-2H3
InChIKey:
JPTPEPVCVXGNJM-UHFFFAOYSA-N

Cite this record

CBID:79276 http://www.chembase.cn/molecule-79276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dimethylfuran-2-carbaldehyde
IUPAC Traditional name
4,5-dimethylfuran-2-carbaldehyde
Synonyms
4,5-Dimethyl-2-furaldehyde
4,5-Dimethylfurfural
4,5-Dimethyl-2-furaldehyde
4,5-二甲基糠醛
4,5-二甲基-2-糠醛
CAS Number
52480-43-0
EC Number
000-000-0
MDL Number
MFCD00085030
Beilstein Number
107585
PubChem SID
24867614
162044039
PubChem CID
643406

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4589775  LogD (pH = 7.4) 1.4589775 
Log P 1.4589775  Molar Refractivity 35.2238 cm3
Polarizability 12.637892 Å3 Polar Surface Area 30.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
98-100 °C/12 mmHg(lit.) expand Show data source
98-100°C/12mm expand Show data source
98-100°C/12mm expand Show data source
Flash Point
150.8 °F expand Show data source
66 °C expand Show data source
66°C expand Show data source
66°C(150°F) expand Show data source
Density
1.016 expand Show data source
1.016 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5310 expand Show data source
n20/D 1.529(lit.) expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
23-26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H8O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 440639 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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