cis-2-Methoxycinnamic Acid - ≥98% , CAS No.14737-91-8

CAS: 14737-91-8 Cat. No.: C153564 Peso molecular: 178.19 Beilstein Registry Number: 10292 Número EC: 238-803-5

GRADE & PURITY ≥98%

Synonyms

NCGC00095523-02 | SDCCGMLS-0066551.P001 | CINNAMIC ACID, o-METHOXY-, (Z)- | NCGC00095523-01 | (Z)-o-Methoxycinnamic acid | (Z)-3-(2-Methoxyphenyl)acrylic acid | A808642 | Acide ortho-methoxycinnamique [French] | (2Z)-3-(2-METHOXYPHENYL)PROP-2-ENOIC ACID |

Storage

Room temperature,Desiccated

Shipped In

Normal

Descripción general

Product Describtion:

cis-2-Methoxycinnamic acid is the major component of essential oil extracted from Cinnamomum cassia

Specifications

Sinónimos

NCGC00095523-02 | SDCCGMLS-0066551.P001 | CINNAMIC ACID, o-METHOXY-, (Z)- | NCGC00095523-01 | (Z)-o-Methoxycinnamic acid | (Z)-3-(2-Methoxyphenyl)acrylic acid | A808642 | Acide ortho-methoxycinnamique [French] | (2Z)-3-(2-METHOXYPHENYL)PROP-2-ENOIC ACID |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC=C1C=CC(=O)O
• IUPAC Name: (Z)-3-(2-methoxyphenyl)prop-2-enoic acid
• InChIKey: FEGVSPGUHMGGBO-SREVYHEPSA-N
• INCHI: 1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6-
• Isómeros SMILES: COC1=CC=CC=C1/C=C\C(=O)O
• WGK Alemania: 3
• RTECS: GD9720000
• Peso molecular: 178.19
• Beilstein: 10292
• Reaxy-Rn: 2209712
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2209712&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives
        • Level5 Coumaric acids and derivatives
          • Level6 Coumaric acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Coumaric acids and derivatives
• Direct Parent: Coumaric acids
• Alternative Parents: Cinnamic acids Styrenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Coumaric acid - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as coumaric acids. These are aromatic compounds containing a cinnamic acid moiety hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
• 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

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 94 °C
• Peso molecular: 178.180 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 178.063 Da
• Monoisotopic Mass: 178.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 198.000
• 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