GRADE & PURITY ≥99%

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

Desiccated,Room temperature

Shipped In

Normal

Specifications

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

Specifications & Purity

≥99%

Storage

Desiccated, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751718
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751718
• Canonical Smiles: 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
• Isomeric SMILES: CCCCOC(=O)C1=CC=CC=C1
• WGK Germany: 2
• RTECS: DG4925000
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.498
• Flash Point(°F): 222.8 °F
• Flash Point(°C): 107℃
• Boil Point(°C): 250°C
• Melt Point(°C): -22°C
• Molecular Weight: 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

References

1. Lei Qian, Shuaijun Fang, Xiyu Song, Hongfei Qian.  (2023)  An alternative strategy for the synthesis of disazo disperse dyes and their application on polyester fabric.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2023.111188]

2. Jie Du, Faqiong Zhao, Baizhao Zeng.  (2021)  Preparation of functionalized graphene and ionic liquid co-doped polypyrrole solid phase microextraction coating for the detection of benzoates preservatives.  TALANTA,      [PMID:33773735] [10.1016/j.talanta.2021.122231]

3. Jinyan Sun, Xinli Tong, Zonghui Liu, Shengyun Liao, Xuli Zhuang, Song Xue.  (2016)  Gold-catalyzed selectivity-switchable oxidation of benzyl alcohol in the presence of molecular oxygen.  CATALYSIS COMMUNICATIONS,      [PMID:] [10.1016/j.catcom.2016.07.018]

4. Youhong Ai, Mian Wu, Lulu Li, Faqiong Zhao, Baizhao Zeng.  (2016)  Highly selective and effective solid phase microextraction of benzoic acid esters using ionic liquid functionalized multiwalled carbon nanotubes-doped polyaniline coating.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:26852620] [10.1016/j.chroma.2016.01.072]

5. Wenhui Xu, Lu Wang, Mengjia Ji, Zigang Tang, Jing Liu, Hangzhen Lan, Xingtao Zhang.  (2025)  Determination of Phthalate Esters and Bisphenol A in Pear by Packed-Fiber Solid-Phase Extraction Coupled with Gas Chromatography–Mass Spectrometry.  Separations,  12  (11): (304).  [PMID:] [10.3390/separations12110304]

6. Hongyu Chen, Ronggang Jiang, Huimin An, Hao Xu, Xingchang Ou, Kuofei Wang, Yuan Chen, Youcang Jiang, Shi Li, Jianan Huang, Zhonghua Liu.  (2026)  Characterization of key odor-active volatiles in jasmine green tea by sensomics and chemometrics.  Food Chemistry-X,      [PMID:41799623] [10.1016/j.fochx.2026.103695]