2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde - ≥97%(GC) , CAS No.1205-17-0

CAS: 1205-17-0 Cat. No.: M158038 Molecular Weight: 192.21 EC Number: 214-881-6

GRADE & PURITY ≥97%(GC)

Synonyms

MFCD00067053 | 3-(5-Benzodioxolyl)-2-methylpropanal | Floramelon | 1, .alpha.-methyl- | NSC22282 | NSC-22282 | Heliobouquet | Helipropanal | METHYLENEDIOXYPHENYL METHYLPROPANAL | METHYLENEDIOXYPHENYL METHYLPROPANAL [INCI] | 3-(3,4-METHYLENEDIOXYPHENYL)-2-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00067053 | 3-(5-Benzodioxolyl)-2-methylpropanal | Floramelon | 1, .alpha.-methyl- | NSC22282 | NSC-22282 | Heliobouquet | Helipropanal | METHYLENEDIOXYPHENYL METHYLPROPANAL | METHYLENEDIOXYPHENYL METHYLPROPANAL [INCI] | 3-(3, 4-METHYLENEDIOXYPHENYL)-2-

Specifications & Purity

≥97%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488183641
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183641
• Canonical Smiles: CC(CC1=CC2=C(C=C1)OCO2)C=O
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-2-methylpropanal
• InChIKey: BOPPSUHPZARXTH-UHFFFAOYSA-N
• INCHI: 1S/C11H12O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-3,5-6,8H,4,7H2,1H3
• Isomeric SMILES: CC(CC1=CC2=C(C=C1)OCO2)C=O
• RTECS: DF4922185
• Molecular Weight: 192.21
• Reaxy-Rn: 8056687
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8056687&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Benzenoids Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Benzenoid - Oxacycle - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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)

Homo sapiens (32628 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Refractive Index: 1.53
• Boil Point(°C): 154 °C/6 mmHg
• Molecular Weight: 192.210 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 192.079 Da
• Monoisotopic Mass: 192.079 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 205.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1