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3-(Methylthio)butanal

CAT: 0572-TRC-M330250-10GSize: 10 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-M330250-10GSize:10 g
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CAS Number
16630-52-7
Synonyms
3-(Methylthio)butyraldehyde; 3-Methylsulfanylbutyraldehyde; beta-(Methylthio)butyraldehyde
Hazard Statement
Combustible liquid and vapour; UN number: UN3334; Packing Group: III
Smiles
CSC(C)CC=O
Molecular Formula
C5H10OS
Molecular Weight
118.2
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3-(Methylthio)butanal

3-(Methylthio)butanal is an aldehyde.

CAS Number16630-52-7
PubChem CID61845
IUPAC Name3-methylsulfanylbutanal
Molecular FormulaC5H10OS
Molecular Weight118.20
XLogP0.7
Topological Polar Surface Area42.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count7
Formal Charge0
Complexity54
SMILES
CC(CC=O)SC
InChI
InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3
InChIKey
NCBDFIPMWRKPDU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(Methylthio)butanal
CAS: 16630-52-7
CID: 61845
Formula: C5H10OS
MW: 118.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight118.20
XLogP30.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass118.04523611
Monoisotopic Mass118.04523611
Topological Polar Surface Area42.4 Ų
Heavy Atom Count7
Formal Charge0
Complexity54
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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