cis-3-Hexenyl benzoate - ≥97% , CAS No.25152-85-6

CAS: 25152-85-6 Cat. No.: H117492 Peso molecular: 204.26 Número EC: 246-669-4

GRADE & PURITY ≥97%

Synonyms

3-Hexen-1-ol, 1-benzoate, (3Z)- | Benzoic Acid cis-3-Hexen-1-yl Ester | cis-Hexenyl-3-benzoate | DTXCID1027554 | (Z)-3-Hexen-1-ol benzoate | 4H-1,2,4-Triazole (VAN) | InChI=1/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3- |

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-Hexen-1-ol, 1-benzoate, (3Z)- | Benzoic Acid cis-3-Hexen-1-yl Ester | cis-Hexenyl-3-benzoate | DTXCID1027554 | (Z)-3-Hexen-1-ol benzoate | 4H-1, 2, 4-Triazole (VAN) | InChI=1/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7, 9-10H, 2, 8, 11H2, 1H3/b4-3- |

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Protected from light, Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488195472
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195472
• Sonrisas canónicas: CCC=CCCOC(=O)C1=CC=CC=C1
• IUPAC Name: [(Z)-hex-3-enyl] benzoate
• InChIKey: BCOXBEHFBZOJJZ-ARJAWSKDSA-N
• INCHI: 1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-
• Isómeros SMILES: CC/C=C\CCOC(=O)C1=CC=CC=C1
• WGK Alemania: 2
• RTECS: DH1442500
• Peso molecular: 204.26
• Reaxy-Rn: 3200582
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3200582&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive.
• Índice de refracción: 1.508
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 105°C
• Peso molecular: 204.260 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 204.115 Da
• Monoisotopic Mass: 204.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 203.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Referencias

1. Jinjia Liu, Min Chen, Weihua Ma, Lifang Zheng, Bing Zhang, Huiting Zhao, Yusuo Jiang.  (2023)  Composition of Strawberry Flower Volatiles and Their Effects on Behavior of Strawberry Pollinators, Bombus terrestris and Apis mellifera.  Agronomy-Basel,  13  (2): (339).  [PMID:] [10.3390/agronomy13020339]

2. Jilai Cui, Xiaoting Zhai, Danyang Guo, Wenkai Du, Ting Gao, Jie Zhou, Wilfried G. Schwab, Chuankui Song.  (2021)  Characterization of Key Odorants in Xinyang Maojian Green Tea and Their Changes During the Manufacturing Process.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:34932338] [10.1021/acs.jafc.1c06473]

3. Wu Yang, Wu Qingyang, Zhou Ziwei, Deng Tingting, Sun Yun.  (2025)  Identification of key aromatic compounds responsible for sweetening sensory effect in Jinmudan black tea though flavoromics and molecular modeling.  Food Chemistry-X,      [PMID:41438562] [10.1016/j.fochx.2025.103314]