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498-60-2 molecular structure
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furan-3-carbaldehyde

ChemBase ID: 80497
Molecular Formular: C5H4O2
Molecular Mass: 96.08406
Monoisotopic Mass: 96.02112937
SMILES and InChIs

SMILES:
o1cc(cc1)C=O
Canonical SMILES:
O=Cc1cocc1
InChI:
InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H
InChIKey:
AZVSIHIBYRHSLB-UHFFFAOYSA-N

Cite this record

CBID:80497 http://www.chembase.cn/molecule-80497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
furan-3-carbaldehyde
IUPAC Traditional name
furan-3-carboxaldehyde
Synonyms
3-Furancarboxaldehyde
3-Furanaldehyde
3-Furancarbaldehyde
3-Furfural
3-Furfuraldehyde
3-Furylaldehyde
3-Furylcarboxaldehyde
3-Furaldehyde
3-Furaldehyde
Furan-3-carboxaldehyde
3-Formylfuran
3-Furaldehyde 97%
3-Furaldehyde
3-Furancarboxaldehyde
3-呋喃甲醛
3-糠醛
CAS Number
498-60-2
MDL Number
MFCD00010424
Beilstein Number
105852
PubChem SID
24856838
24902004
24871665
162067617
PubChem CID
10351

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.82599366  LogD (pH = 7.4) 0.82599366 
Log P 0.82599366  Molar Refractivity 25.1554 cm3
Polarizability 9.124943 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
144 °C/732 mmHg(lit.) expand Show data source
145°C expand Show data source
145°C expand Show data source
Flash Point
118.4 °F expand Show data source
48 °C expand Show data source
48°C expand Show data source
48°C(118°F) expand Show data source
Density
1.111 g/mL at 25 °C(lit.) expand Show data source
1.15 expand Show data source
1.150 expand Show data source
Refractive Index
1.494 expand Show data source
1.4940 expand Show data source
n20/D 1.493 expand Show data source
n20/D 1.493(lit.) expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
Toxic/Flammable/Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1989 expand Show data source
UN1199 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
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
10-23/25-36/37/38 expand Show data source
10-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
H300-H330-H315-H319-H335-H226 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1989 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97% expand Show data source
≥98.0% (GC) expand Show data source
97%, stab. with ca 0.05% BHT expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H4O2 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
Apollo Scientific Ltd - OR23028 external link
Stabilised with 0.05% BHT
Sigma Aldrich - 278866 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - W501603 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle
Toronto Research Chemicals - F863200 external link
3-Furaldehyde is a volatile compound of honey of various floral origin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Alissandrakis, E., et al.: Food Chem., 100, 396 (2007)
  • • Baltrusaityte, V., et al.: Food Technol. Biotechnol., 45, 201 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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