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Product No: CO4313

3-[3-(2-carboxy-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanoic acid, 95%

Name: 3-[3-(2-carboxy-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanoic acid
Brand: Chempure

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CAS Number

819050-88-9

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About this item

IUPAC name	3-[3-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid
canonical smiles	CC(C)(CC1=CC(=CC=C1)CC(C)(C)C(=O)O)C(=O)O
inchi	InChI=1S/C16H22O4/c1-15(2,13(17)18)9-11-6-5-7-12(8-11)10-16(3,4)14(19)20/h5-8H,9-10H2,1-4H3,(H,17,18)(H,19,20)
inchi key	BZWQVGTVYGEXTE-UHFFFAOYSA-N
molecular formula	C16H22O4
synonyms	819050-88-9 alpha,alpha,alpha',alpha'-Tetramethyl-1,3-benzenedipropionic acid 3-[3-(2-CARBOXY-2,2-DIMETHYLETHYL)PHENYL]-2,2-DIMETHYLPROPANOIC ACID 3-[3-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid 3,3'-(1,3-Phenylene)bis(2,2-dimethylpropanoic Acid)

Computed Properties

Molecular Weight:	278.34 g/mol
XLogP3:	3.3
Hydrogen Bond Donor Count:	2
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	6
Exact Mass:	278.15180918 g/mol
Monoisotopic Mass:	278.15180918 g/mol
Topological Polar Surface Area:	74.6 Å²
Heavy Atom Count:	20
Formal Charge:	0
Complexity:	337
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

Related Compounds

5-Phenylvaleric acid

3-(4-tert-Butylphenyl)-2-methylpropanoic acid

12-Phenyldodecanoic acid

11-Phenylundecanoic acid

7-Phenylheptanoic acid

3-(3-Methylphenyl)propionic acid

10-Phenyldecanoic acid

3-Methyl-3-phenylbutanoic acid

2,2-Dimethyl-3-phenylpropanoic acid

2-Methyl-3-phenylpropanoic acid

2-(3-Pentylphenyl)acetic acid

3,3-Dimethyl-4-phenylbutanoic acid

2-Benzylbutanoic acid

Fenestrel

15-Phenylpentadecanoic acid

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (100%) Eye Irrit. 2 (100%) STOT SE 3 (100%)
precautionary statement codes	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	3-[3-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid
canonical smiles	CC(C)(CC1=CC(=CC=C1)CC(C)(C)C(=O)O)C(=O)O
inchi	InChI=1S/C16H22O4/c1-15(2,13(17)18)9-11-6-5-7-12(8-11)10-16(3,4)14(19)20/h5-8H,9-10H2,1-4H3,(H,17,18)(H,19,20)
inchi key	BZWQVGTVYGEXTE-UHFFFAOYSA-N
molecular formula	C16H22O4
synonyms	819050-88-9 alpha,alpha,alpha',alpha'-Tetramethyl-1,3-benzenedipropionic acid 3-[3-(2-CARBOXY-2,2-DIMETHYLETHYL)PHENYL]-2,2-DIMETHYLPROPANOIC ACID 3-[3-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid 3,3'-(1,3-Phenylene)bis(2,2-dimethylpropanoic Acid)

Computed Properties

Molecular Weight:	278.34 g/mol
XLogP3:	3.3
Hydrogen Bond Donor Count:	2
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	6
Exact Mass:	278.15180918 g/mol
Monoisotopic Mass:	278.15180918 g/mol
Topological Polar Surface Area:	74.6 Å²
Heavy Atom Count:	20
Formal Charge:	0
Complexity:	337
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

Related Compounds

5-Phenylvaleric acid

3-(4-tert-Butylphenyl)-2-methylpropanoic acid

12-Phenyldodecanoic acid

11-Phenylundecanoic acid

7-Phenylheptanoic acid

3-(3-Methylphenyl)propionic acid

10-Phenyldecanoic acid

3-Methyl-3-phenylbutanoic acid

2,2-Dimethyl-3-phenylpropanoic acid

2-Methyl-3-phenylpropanoic acid

2-(3-Pentylphenyl)acetic acid

3,3-Dimethyl-4-phenylbutanoic acid

2-Benzylbutanoic acid

Fenestrel

15-Phenylpentadecanoic acid

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (100%) Eye Irrit. 2 (100%) STOT SE 3 (100%)
precautionary statement codes	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Product No: CO4313

3-[3-(2-carboxy-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanoic acid, 95%

Product No: CO4313

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: CO4313

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?