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Isoamyl acetate - standard for GC,≥99.5%(GC), high purity , CAS No.123-92-2

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Item Number
I112107
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I112107-5ml
5ml
5
$32.90

Basic Description

Synonyms 3-Methyl-1-butanol acetate | 3-Methyl-1-butanyl acetate | HSDB 1818 | Z135787824 | 3-Methyl butyl ester acetic acid | Acetic acid, 3-methylbutyl ester | CAS-123-92-2 | Acetic acid, isoamyl ester | DTXCID005453 | Isoamyl acetate, >=95%, FCC, FG | ISOAMYL A
Specifications & Purity Standard for GC, ≥99.5%(GC)
Shipped In Normal
Grade Standard for GC

Taxonomic Classification

Taxonomy Tree

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 Monocarboxylic acids and derivatives  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  
Molecular Framework Aliphatic acyclic compounds
Substituents Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

Associated Targets(Human)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

lef Anthrax lethal factor (7585 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name 3-methylbutyl acetate
INCHI InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
InChIKey MLFHJEHSLIIPHL-UHFFFAOYSA-N
Smiles CC(C)CCOC(=O)C
Isomeric SMILES CC(C)CCOC(=O)C
WGK Germany 1
RTECS NS9800000
UN Number 1104
Packing Group III
Molecular Weight 130.19
Beilstein 1744750
Reaxy-Rn 1744750
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744750&ln=

Certificates(CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

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Lot Number Certificate Type Date Item
I2224250 Certificate of Analysis Sep 30, 2022 I112107

Chemical and Physical Properties

Refractive Index 1.4
Flash Point(°F) 77 °F
Flash Point(°C) 33℃
Boil Point(°C) 142°C
Melt Point(°C) -78°C
Molecular Weight 130.180 g/mol
XLogP3 2.000
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 4
Exact Mass 130.099 Da
Monoisotopic Mass 130.099 Da
Topological Polar Surface Area 26.300 Ų
Heavy Atom Count 9
Formal Charge 0
Complexity 86.900
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

Citations of This Product

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