Propyl Levulinate - ≥98% , CAS No.645-67-0

CAS: 645-67-0 Cat. No.: P404929 Formula: C₈H₁₄O₃ Molecular Weight: 158.2 EC Number: 110-435-9 PubChem CID: 221069

GRADE & PURITY ≥98%

Synonyms

Levulinic acid, propyl ester|Pentanoic acid, 4-oxo-, propyl ester|n-Propyl levulinate|Propyl 4-oxopentanoate|Propyl 4-oxopentanoate #|Propyl Ester|4-oxo-pentanoic acid propyl ester|Propyl levulinate|Propyl4-oxopentanoate

Storage

Room temperature

Specifications

Synonyms

Levulinic acid, propyl ester | Pentanoic acid, 4-oxo-, propyl ester | n-Propyl levulinate | Propyl 4-oxopentanoate | Propyl 4-oxopentanoate # | Propyl Ester | 4-oxo-pentanoic acid propyl ester | Propyl levulinate | Propyl4-oxopentanoate

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

Pubchem Sid

488188677

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188677

Canonical Smiles

CCCOC(=O)CCC(=O)C

IUPAC Name

propyl 4-oxopentanoate

InChIKey

QOSMNYMQXIVWKY-UHFFFAOYSA-N

INCHI

1S/C8H14O3/c1-3-6-11-8(10)5-4-7(2)9/h3-6H2,1-2H3

Isomeric SMILES

CCCOC(=O)CCC(=O)C

PubChem CID

221069

Molecular Weight

158.2

Reaxy-Rn

1766591

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma-keto acids and derivatives
• Alternative Parents: Fatty acid esters Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma-keto acid - Fatty acid ester - Fatty acyl - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
• 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

• x_refractive_index: 1.43
• x_flash_point_drop_centigrade: 88 °C
• x_boil_point_char: 221 °C
• Molecular Weight: 158.190 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 158.094 Da
• Monoisotopic Mass: 158.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 140.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 645-67-0, the molecular formula is C8H14O3, and the molecular weight is 158.2 g/mol. InChIKey QOSMNYMQXIVWKY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.