Butyl benzoate(BB) - ≥98% , CAS No.136-60-7

CAS: 136-60-7 Cat. No.: B110620 Summenformel: C₁₁H₁₄O₂ Molekulargewicht: 178.23 Beilstein Registry Number: 1867073 EG-Nummer: 205-252-7

GRADE & PURITY ≥98%

Synonyms

CAS-136-60-7 | Dai Cari XBN | EINECS 205-252-7 | HSDB 2089 | FT-0623301 | DTXCID6020694 | F8880-4634 | NCGC00163973-02 | Benzoic Acid Butyl Ester | Butyl benzoate, >=98% | 1TGZ0D0O8I | Marvanol Carrier BB | NSC-8474 | MFCD00009439 | NCGC00254500-01 | benz

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyme

CAS-136-60-7 | Dai Cari XBN | EINECS 205-252-7 | HSDB 2089 | FT-0623301 | DTXCID6020694 | F8880-4634 | NCGC00163973-02 | Benzoic Acid Butyl Ester | Butyl benzoate, >=98% | 1TGZ0D0O8I | Marvanol Carrier BB | NSC-8474 | MFCD00009439 | NCGC00254500-01 | benz

Spezifikationen & Reinheit

≥98%

Storage

Room temperature,Desiccated

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488180864

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180864

Kanonisches Lächeln

CCCCOC(=O)C1=CC=CC=C1

IUPAC Name

butyl benzoate

InChIKey

XSIFPSYPOVKYCO-UHFFFAOYSA-N

INCHI

1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

Isomere SMILES

CCCCOC(=O)C1=CC=CC=C1

WGK Deutschland

2

RTECS

DG4925000

Molekulargewicht

178.23

Beilstein

1867073

Reaxy-Rn

1867073

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1867073&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: Not available

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

Zugehörige Ziele (menschlich)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.498
• Flammpunkt (°F): 222.8 °F
• Flammpunkt (°C): 107℃
• Siedepunkt (°C): 250°C
• Schmelzpunkt (°C): -22°C
• Molekulargewicht: 178.230 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 148.000
• 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