2-(3,5-Dimethylphenyl)ethyl isobutyrate

CAS

94134-80-2

Catalog Number

ACM94134802

Category

Other Products

Molecular Weight

220.307400 [g/mol]

Molecular Formula

C₁₄H₂₀O₂

MSDS COA Spec Sheet

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Specification

Synonyms

EINECS 302-850-0, 2-(3,5-Dimethylphenyl)ethyl isobutyrate, CID3023693, 94134-80-2

IUPAC Name

2-(3,5-dimethylphenyl)ethyl 2-methylpropanoate

Canonical SMILES

CC1=CC(=CC(=C1)CCOC(=O)C(C)C)C

InChI Key

XZMQEOBINXEKCC-UHFFFAOYSA-N

Boiling Point

301.7ºC at 760mmHg

Flash Point

111.3ºC

Density

0.98g/cm³

EC Number

302-850-0

Exact Mass

220.14600

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of 2-(3,5-Dimethylphenyl)ethyl isobutyrate?

The molecular formula is C14H20O2.

What is the computed molecular weight of 2-(3,5-Dimethylphenyl)ethyl isobutyrate?

The computed molecular weight is 220.31 g/mol.

What is the IUPAC name of 2-(3,5-Dimethylphenyl)ethyl isobutyrate?

The IUPAC name is 2-(3,5-dimethylphenyl)ethyl 2-methylpropanoate.

What is the InChI of 2-(3,5-Dimethylphenyl)ethyl isobutyrate?

The InChI is InChI=1S/C14H20O2/c1-10(2)14(15)16-6-5-13-8-11(3)7-12(4)9-13/h7-10H,5-6H2,1-4H3.

What is the InChIKey of 2-(3,5-Dimethylphenyl)ethyl isobutyrate?

The InChIKey is XZMQEOBINXEKCC-UHFFFAOYSA-N.

How many hydrogen bond acceptors does 2-(3,5-Dimethylphenyl)ethyl isobutyrate have?

It has 2 hydrogen bond acceptors.

What is the XLogP3-AA value of 2-(3,5-Dimethylphenyl)ethyl isobutyrate?

The XLogP3-AA value is 3.8.

How many rotatable bonds does 2-(3,5-Dimethylphenyl)ethyl isobutyrate have?

It has 5 rotatable bonds.

What is the exact mass of 2-(3,5-Dimethylphenyl)ethyl isobutyrate?

The exact mass is 220.146329876 g/mol.

Is the compound canonicalized?

Yes, the compound is canonicalized.

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