1-Methoxy-4-(1-propen-2-yl)benzene - ≥95% , CAS No.1712-69-2

CAS: 1712-69-2 Cat. No.: M587638 Molecular Weight: 148.21

GRADE & PURITY ≥95%

Synonyms

[(2R,3R)-2,3-bis(oxidanyl)-4-oxidanylidene-5-phosphonooxy-pentyl] dihydrogen phosphate | para-isopropenylanisole | Benzene,1-methoxy-4-(1-methylethenyl)- | 4-CH3OC6H4C(CH3)=CH2 | SCHEMBL1792104 | XCTSGGVBLWBSIJ-UHFFFAOYSA-N | p-Isopropenylanisole | 1-Meth

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

[(2R, 3R)-2, 3-bis(oxidanyl)-4-oxidanylidene-5-phosphonooxy-pentyl] dihydrogen phosphate | para-isopropenylanisole | Benzene, 1-methoxy-4-(1-methylethenyl)- | 4-CH3OC6H4C(CH3)=CH2 | SCHEMBL1792104 | XCTSGGVBLWBSIJ-UHFFFAOYSA-N | p-Isopropenylanisole | 1-Meth

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=C)C1=CC=C(C=C1)OC
• IUPAC Name: 1-methoxy-4-prop-1-en-2-ylbenzene
• InChIKey: XCTSGGVBLWBSIJ-UHFFFAOYSA-N
• INCHI: 1S/C10H12O/c1-8(2)9-4-6-10(11-3)7-5-9/h4-7H,1H2,2-3H3
• Isomeric SMILES: CC(=C)C1=CC=C(C=C1)OC
• Molecular Weight: 148.21
• Reaxy-Rn: 2040715
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040715&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropenes
• Alternative Parents: Styrenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropene - Phenoxy compound - Methoxybenzene - Styrene - Phenol ether - Anisole - Alkyl aryl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropenes. These are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 148.200 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 148.089 Da
• Monoisotopic Mass: 148.089 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• 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