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3-(Methylthio)propyl Acetate - >98.0%(GC), high purity , CAS No.16630-55-0
Basic Description
Synonyms
3-(METHYLTHIO)PROPYL ACETATE [FHFI] | 3-(Methylthio)propyl acetate | D91595 | FEMA NO. 3883 | SCHEMBL3505159 | EINECS 240-679-2 | 3-(Methylthio)propylacetate | 3-Mehtylthio propyl acetate | 1'-Ethoxycarbonyloxyethyl-(6-D-alpha-aminophenylacetamido)penicil
Specifications & Purity
≥98%(GC)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Carboxylic acid derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Carboxylic acid esters
Alternative Parents
Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Carboxylic acid ester - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
External Descriptors
acetate ester - methyl sulfide
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
3-methylsulfanylpropyl acetate
INCHI
InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3
InChIKey
LPZQTNIAYMRVMF-UHFFFAOYSA-N
Smiles
CC(=O)OCCCSC
Isomeric SMILES
CC(=O)OCCCSC
Molecular Weight
148.22
Reaxy-Rn
1924390
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1924390&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.4610 to 1.4650
Flash Point(°C)
85 °C
Boil Point(°C)
96°C
Molecular Weight
148.230 g/mol
XLogP3
1.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
5
Exact Mass
148.056 Da
Monoisotopic Mass
148.056 Da
Topological Polar Surface Area
51.600 Ų
Heavy Atom Count
9
Formal Charge
0
Complexity
83.100
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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D1903125