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Phenethyl isovalerate

CAS 140-26-1C13H18O2MW 206.13 g/mol

Phenethyl isovalerate (CAS 140-26-1) — formula C13H18O2, molecular weight 206.13 g/mol.

Product Overview

CAS Number140-26-1
Molecular FormulaC13H18O2
Molecular Weight206.13 g/mol
Boiling Point263.00 to 264.00 °C. @ 760.00 mm Hg
LogP3.6

Technical Profile

What this product is

Phenethyl isovalerate is a chemical compound with CAS registry number 140-26-1 and molecular formula C13H18O2 (molecular weight 206.13 g/mol).

Identification

CAS number: 140-26-1

Its molecular formula C13H18O2 comprises 13 C, 18 H, 2 O atoms.

Also known as: Phenethyl isovalerate · 异戊酸苯乙酯

Frequently Asked Questions

What is the CAS number of Phenethyl isovalerate?

The CAS registry number of Phenethyl isovalerate is 140-26-1.

What is the molecular formula and molecular weight of Phenethyl isovalerate?

Molecular formula C13H18O2, molecular weight 206.13 g/mol.

What other names is Phenethyl isovalerate known by?

It is also registered under: Phenethyl isovalerate, 异戊酸苯乙酯.

PubChem Public Data

Independent reference data for Phenethyl isovalerate (CAS 140-26-1), compiled from public chemistry databases.

Registry identifiers across databases

CAS Registry Number140-26-1
PubChem CID8792
Molecular formulaC13H18O2
Molecular weight206.13 g/mol
IUPAC name2-phenylethyl 3-methylbutanoate
InChIKeyJIMGVOCOYZFDKB-UHFFFAOYSA-N
UNII (FDA)K86JE60K0L
FEMA number2871
JECFA number994

Computed descriptors

Molecular Weight206.28
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass206.130679813
Monoisotopic Mass206.130679813
Topological Polar Surface Area26.3
Heavy Atom Count15

Physicochemical values on record

Boiling Point263.00 to 264.00 °C. @ 760.00 mm Hg
Boiling Point263 °C
Density0.973-0.976
Refractive Index1.482-1.487

Documented uses on record

    Flavoring Agents -> JECFA Flavorings IndexFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

    Synonyms and trade names

    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; DTXSID2059693; RefChem:172673; DTXCID3034539; 205-406-3; 2-Phenylethyl 3-methylbutanoate; 2-Phenylethyl isovalerate; phenethyl 3-methylbutanoate

    Regulatory listings held on file

    Regulatory & Food ContactEU Flavoring substances
    FDA Substance added to food: FLAVORING AGENT OR ADJUVANT
    Flavoring Agents
    FLAVOURING_AGENT: Flavouring Agent
    Floral, Mint
    No safety concern at current levels of intake when used as a flavouring agent
    GHS notification summary74.1% (326 / 440)

    GHS hazard classification

    GHS notification summary74.1% (326 / 440)
    Reported hazard statementsH411 (25.9%)

    This chemical does not meet GHS hazard criteria for 74.1% (326 of 440) of all reports.

    H411 (25.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

    What the public record says

    Phenethyl isovalerate is identified by CAS 140-26-1, molecular formula C13H18O2 and molecular weight 206.13 g/mol. UNII K86JE60K0L; InChIKey JIMGVOCOYZFDKB-UHFFFAOYSA-N. Boiling Point: 263.00 to 264.00 °C. @ 760.00 mm Hg; Boiling Point: 263 °C; Density: 0.973-0.976.

    Physical description and handling notes

    Source: PubChem / Wikidata; the batch COA governs where values differ.

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Supplier: Jinan Shenghe Chemical Co., Ltd.

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