2-mesitylacetic acid

CAT: 0127-OR30409-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR30409-01Size:1 g

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CAS Number

4408-60-0

MDL Number

MFCD00014368

Purity

95%

Smiles

Cc1cc(C)c(CC(=O)O)c(C)c1

Chemical Information

Mesitylacetic acid

CAS Number	4408-60-0
PubChem CID	78123
IUPAC Name	2-(2,4,6-trimethylphenyl)acetic acid
Molecular Formula	C11H14O2
Molecular Weight	178.23
XLogP	2.5
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	177

SMILES

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

InChI

InChI=1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13)

InChIKey

CQWMQAKKAHTCSC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4408-60-0

CID: 78123

Formula: C11H14O2

MW: 178.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.23
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	178.099379685
Monoisotopic Mass	178.099379685
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	177
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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Catalog	Name
sc-235595	Mesitylacetic acid
M04900-01	Mesitylacetic acid 98%
D3727-70	2,2-Diphenylpentanoic Acid (2,2-Diphenylvaleric Acid)
MBS6054549-01	2-Mercaptophenylacetic Acid (2-Mercaptobenzeneacetic Acid)
TRC-N345640-5G	2-Naphthoic Acid (2-Naphthalenecarboxylic Acid)
A0536-45	2-Acetylthioisobutyric Acid ((2-Acetylthio) -2-methylpropanoic Acid)
MBS6023740-01	2-Acetylthioisobutyric Acid ((2-Acetylthio)-2-methylpropanoic Acid)
AR-V01417-01	Vildagliptin carboxylic acid 2,2,2-trifluoroacetic acid
14633379-250g	Homophthalic acid (2-Carboxyphenylacetic acid)
214461	2-Propylvaleric Acid (Valproic Acid)