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29043-89-8 | Acetaldehyde, 2-butoxy-
CAS No: 29043-89-8 Catalog No: AG002VB8 MDL No:MFCD02752480
Product Description
Catalog Number:
AG002VB8
Chemical Name:
Acetaldehyde, 2-butoxy-
CAS Number:
29043-89-8
Molecular Formula:
C6H12O2
Molecular Weight:
116.1583
MDL Number:
MFCD02752480
IUPAC Name:
2-butoxyacetaldehyde
InChI:
InChI=1S/C6H12O2/c1-2-3-5-8-6-4-7/h4H,2-3,5-6H2,1H3
InChI Key:
RPLPGIHCAYAYKX-UHFFFAOYSA-N
SMILES:
CCCCOCC=O
Properties
Complexity:
52.5
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
116.084g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
116.16g/mol
Monoisotopic Mass:
116.084g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
Literature
| Title | Journal |
|---|---|
| Human aldehyde dehydrogenase-catalyzed oxidation of ethylene glycol ether aldehydes. | Chemico-biological interactions 20090316 |
| Mechanisms of 2-butoxyethanol-induced hemangiosarcomas. | Toxicological sciences : an official journal of the Society of Toxicology 20060801 |
| INRS activities on risk assessment of glycol ethers. | Toxicology letters 20050328 |
| In vivo metabolism and kinetics of ethylene glycol monobutyl ether and its metabolites, 2-butoxyacetaldehyde and 2-butoxyacetic acid, as measured in blood, liver and forestomach of mice. | Xenobiotica; the fate of foreign compounds in biological systems 20040701 |
| The development of forestomach tumours in the mouse following exposure to 2-butoxyethanol by inhalation: studies on the mode of action and relevance to humans. | Toxicology 20021202 |
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