Cinnamyl formate - ≥92% , CAS No.104-65-4

CAS: 104-65-4 Cat. No.: C102138 Formule: HCO₂CH₂CH=CHC₆H₅ Poids moléculaire: 162.19 Numéro CE: 203-223-3

GRADE & PURITY ≥92%

Synonyms

CINNAMYL FORMATE [FHFI] | Cinnamyl formate, >=92%, FCC | (E)-Cinnamylformate | Cinnamyl alcohol, formate | LBHJXKYRYCUGPD-QPJJXVBHSA-N | 0-06-00-00571 (Beilstein Handbook Reference) | UNII-896AGS89RD | Dipropylenetriamine (VAN) | CINNAMYL FORMATE [FCC] |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

CINNAMYL FORMATE [FHFI] | Cinnamyl formate, >=92%, FCC | (E)-Cinnamylformate | Cinnamyl alcohol, formate | LBHJXKYRYCUGPD-QPJJXVBHSA-N | 0-06-00-00571 (Beilstein Handbook Reference) | UNII-896AGS89RD | Dipropylenetriamine (VAN) | CINNAMYL FORMATE [FCC] |

Spécifications et pureté

≥92%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥92%

Noms et identifiants

Pubchem Sid

504763672

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763672

Sourires canoniques

C1=CC=C(C=C1)C=CCOC=O

IUPAC Name

[(E)-3-phenylprop-2-enyl] formate

InChIKey

LBHJXKYRYCUGPD-QPJJXVBHSA-N

INCHI

1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2/b7-4+

Isomères SMILES

C1=CC=C(C=C1)/C=C/COC=O

WGK Allemagne

2

RTECS

UD5530000

Poids moléculaire

162.19

Reaxy-Rn

1860334

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1860334&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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

Propriétés chimiques et physiques

• Indice de réfraction: 1.553
• Point d'éclair (°F): 113 °C
• Point d'éclair (°C): 113°C
• Point d'ébullition (°C): 250-254°C
• Poids moléculaire: 162.180 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 162.068 Da
• Monoisotopic Mass: 162.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 146.000
• 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