α,α-Dimethylphenethyl acetate - ≥98% , CAS No.151-05-3

CAS: 151-05-3 Cat. No.: D117520 Formula: C₁₂H₁₆O₂ Molecular Weight: 192.25 EC Number: 205-781-3

GRADE & PURITY ≥98%

Synonyms

Benzeneethanol, .alpha.,.alpha.-dimethyl-, 1-acetate | AKOS015913743 | BRN 1941670 | Phenethyl alcohol,.alpha.-dimethyl-, acetate | AI3-24339 | Dimethyl benzyl carbinyl acetate | FLUWAIIVLCVEKF-UHFFFAOYSA- | 1,1-Dimethyl-2-phenylethyl acetate | DTXCID1021

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzeneethanol, .alpha.,.alpha.-dimethyl-, 1-acetate | AKOS015913743 | BRN 1941670 | Phenethyl alcohol,.alpha.-dimethyl-, acetate | AI3-24339 | Dimethyl benzyl carbinyl acetate | FLUWAIIVLCVEKF-UHFFFAOYSA- | 1,1-Dimethyl-2-phenylethyl acetate | DTXCID1021

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180925
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180925
• Canonical Smiles: CC(=O)OC(C)(C)CC1=CC=CC=C1
• IUPAC Name: (2-methyl-1-phenylpropan-2-yl) acetate
• InChIKey: FLUWAIIVLCVEKF-UHFFFAOYSA-N
• INCHI: 1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
• Isomeric SMILES: CC(=O)OC(C)(C)CC1=CC=CC=C1
• WGK Germany: 2
• RTECS: SG8100000
• Molecular Weight: 192.25
• Reaxy-Rn: 1941670
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1941670&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

• Freezing Point(°C): 33 °C
• Refractive Index: 1.4925
• Flash Point(°F): 97 °C
• Flash Point(°C): 97°C
• Boil Point(°C): 250°C
• Melt Point(°C): 33 °C
• Molecular Weight: 192.250 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 192.115 Da
• Monoisotopic Mass: 192.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 190.000
• 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.

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 151-05-3, the molecular formula is C12H16O2, and the molecular weight is 192.25 g/mol. InChIKey FLUWAIIVLCVEKF-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.