Butyl acetate - anhydrous, ≥99% , CAS No.123-86-4

CAS: 123-86-4 Cat. No.: B119685 Formula: C₆H₁₂O₂ Molecular Weight: 116.16 Beilstein Registry Number: 1741921 EC Number: 204-658-1

GRADE & PURITY Anhydrous Grade, ≥99%

Synonyms

Butyl acetate, United States Pharmacopeia (USP) Reference Standard | EINECS 204-658-1 | UNII-464P5N1905 | BUTYL ACETATE [USP-RS] | J-519958 | InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H | Butile(acetati di) | Butyl acetate, ampule of 100 mg | Q-200771 |

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Specifications

Synonyms

Butyl acetate, United States Pharmacopeia (USP) Reference Standard | EINECS 204-658-1 | UNII-464P5N1905 | BUTYL ACETATE [USP-RS] | J-519958 | InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H | Butile(acetati di) | Butyl acetate, ampule of 100 mg | Q-200771 |

Specifications & Purity

Anhydrous Grade, ≥99%

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Grade

Anhydrous Grade

Purity

≥99%

Names and Identifiers

Pubchem Sid

508811895

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508811895

Canonical Smiles

CCCCOC(=O)C

IUPAC Name

butyl acetate

InChIKey

DKPFZGUDAPQIHT-UHFFFAOYSA-N

INCHI

1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3

Isomeric SMILES

CCCCOC(=O)C

WGK Germany

1

RTECS

AF7350000

UN Number

1123

Packing Group

III

Molecular Weight

116.16

Beilstein

1741921

Reaxy-Rn

1741921

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1741921&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• 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: an ester

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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.395
• Flash Point(°F): 80.6 °F - closed cup
• Flash Point(°C): 27 °C - closed cup
• Boil Point(°C): 126°C
• Melt Point(°C): -78°C
• Molecular Weight: 116.160 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 116.084 Da
• Monoisotopic Mass: 116.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 68.900
• 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