4-(Methylthio)-2-pentanone - CAS 143764-28-7
Catalog: |
BB059150 |
Product Name: |
4-(Methylthio)-2-pentanone |
CAS: |
143764-28-7 |
Synonyms: |
4-(Methylthio)-2-pentanone; 4-methylsulfanylpentan-2-one; 2-Pentanone, 4-(methylthio)- (9CI); 2-Pentanone, 4-(methylthio)-; 4-(Methylthio)-2-pentanone [FHFI]; 4-(methylsulfanyl)pentan-2-one |
IUPAC Name: | 4-methylsulfanylpentan-2-one |
Description: | 4-(Methylthio)-2-pentanone is an aromatic compound found in cooked beef liver. |
Molecular Weight: | 132.22 |
Molecular Formula: | C6H12OS |
Canonical SMILES: | CC(CC(=O)C)SC |
InChI: | InChI=1S/C6H12OS/c1-5(7)4-6(2)8-3/h6H,4H2,1-3H3 |
InChI Key: | PNJBGQMNUMZADU-UHFFFAOYSA-N |
Density: | 0.973-0.979 |
Solubility: | Slightly soluble; soluble (in ethanol) |
Appearance: | Almost colourless liquid; pungent odour |
References: | Werkhoff, P., et al. Adv. Food Sci. 18, ½, 19-27, (1996). |
Refractive Index: | 1.4680-1.4720 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
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Complexity: | 80.6 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 132.06088618 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 132.06088618 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 42.4Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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