5-Undecanone - ≥96% , CAS No.33083-83-9

CAS: 33083-83-9 Cat. No.: U162910 Formula: C₁₁H₂₂O Molecular Weight: 170.3 Beilstein Registry Number: 1(4)3375 PubChem CID: 98677

GRADE & PURITY ≥96%

Synonyms

D92759 | NSC158513 | NSC-158513 | 5-Undecanone, AldrichCPR | SCHEMBL531685 | U0042 | Q63395568 | Undecan-5-one | MFCD00048899 | Butyl hexyl ketone | Di-n-Pentyl ketone | 0HA3U4E7AN | FT-0620787 | J-019017 | n-BUTYL n-HEXYL KETONE | 5-Undecanone | UNII-0HA

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

D92759 | NSC158513 | NSC-158513 | 5-Undecanone, AldrichCPR | SCHEMBL531685 | U0042 | Q63395568 | Undecan-5-one | MFCD00048899 | Butyl hexyl ketone | Di-n-Pentyl ketone | 0HA3U4E7AN | FT-0620787 | J-019017 | n-BUTYL n-HEXYL KETONE | 5-Undecanone | UNII-0HA

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488187139
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187139
• Canonical Smiles: CCCCCCC(=O)CCCC
• IUPAC Name: undecan-5-one
• InChIKey: WENNKWXPAWNIOO-UHFFFAOYSA-N
• INCHI: 1S/C11H22O/c1-3-5-7-8-10-11(12)9-6-4-2/h3-10H2,1-2H3
• Isomeric SMILES: CCCCCCC(=O)CCCC
• PubChem CID: 98677
• Molecular Weight: 170.3
• Beilstein: 1(4)3375
• Reaxy-Rn: 1749497

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• 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

• Solubility: not soluble in water
• x_refractive_index: 1.43
• x_flash_point_drop_centigrade: 73 °C
• x_boil_point_char: 106°C/12mmHg(lit.)
• x_melt_point_char: 1-2°C
• Molecular Weight: 170.290 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 8
• Exact Mass: 170.167 Da
• Monoisotopic Mass: 170.167 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 108.000
• 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 ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 33083-83-9, the molecular formula is C11H22O, and the molecular weight is 170.3 g/mol. InChIKey WENNKWXPAWNIOO-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.