Phenylethyl isovalerate

CAS 140-26-1  ·  C13H18O2  ·  MW 206.28 g/mol

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3D model Phenylethyl isovalerate, CAS 140-26-1, molecular formula C13H18O2, molar mass 206.28 g/mol
About Phenylethyl isovalerate

Phenylethyl isovalerate is a chemical compound registered under number CAS 140-26-1, with the molecular formula C13H18O2, and a molar mass of 206.28 g/mol.

The molecule contains 33 atoms connected by 33 chemical bonds. The full systematic IUPAC name of this compound is 2-phenylethyl 3-methylbutanoate. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 3.6 (positive value, a lipophilic compound), polar surface area PSA = 26.3 Ų, 0 donors and 2 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC13H18O2
Masa molowa206.28 g/mol
IUPAC2-phenylethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCCC1=CC=CC=C1
InChIKeyJIMGVOCOYZFDKB-UHFFFAOYSA-N
logP (XLogP3)3.6
PSA26.3 Ų
HBD / HBA0 / 2
PubChem CIDCID 8792 ↗
GHS safety
GHS09
GHS09
Scientific literature

Related literature

1 articles · 0 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filtry:Eksport:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

Dane z PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary wygenerowane przez Semantic Scholar TLDR. Artykuły z ikoną wymagają płatnego dostępu.

Synonyms
140-26-1 · Phenethyl isovalerate · Phenylethyl isovalerate · Butanoic acid, 3-methyl-, 2-phenylethyl ester · ISOVALERIC ACID, PHENETHYL ESTER · Phenylethyl 3-methylbutyrate · FEMA No. 2871 · K86JE60K0L · NSC-21899 · RefChem:172673 · DTXCID3034539 · 205-406-3 · 2-Phenylethyl 3-methylbutanoate · 2-Phenylethyl isovalerate · phenethyl 3-methylbutanoate
Data sources
Related molecules
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License & Provenance

MolGod 3D molecular model
Phenylethyl isovalerate — CAS 140-26-1

License: CC BY-SA 4.0 (source rights NIEUSTALONE — not yet granted for this model)

MolGod License & Provenance Record:
Phenylethyl isovalerate (CAS 140-26-1) — License & Provenance

Source:
Phenylethyl isovalerate (CAS 140-26-1) — MolGod molecule record

Source data: PubChem CID 8792

STL: Download 3D model (670 KB)

SHA-256: d648e025efc43eb6eb6fd31dd286d9bf3e5be796f39f0ff2ec8a406b69443505

Wikimedia Commons: not published yet

Source data: PubChem CID 8792

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