3-tert-Butyl-5-methylsalicylic Acid - CAS 23050-96-6

Catalog:	BB061749
Product Name:	3-tert-Butyl-5-methylsalicylic Acid
CAS:	23050-96-6
Synonyms:	3-tert-butyl-2-hydroxy-5-methylbenzoic acid; 3-tert-butyl-5-methylsalicylic acid; 3-tertiary butyl-5-methylsalicylic acid

Technical Data

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Computed Properties

IUPAC Name:	3-tert-butyl-2-hydroxy-5-methylbenzoic acid
Molecular Weight:	208.25
Molecular Formula:	C12H16O3
Canonical SMILES:	CC1=CC(=C(C(=C1)C(C)(C)C)O)C(=O)O
InChI:	InChI=1S/C12H16O3/c1-7-5-8(11(14)15)10(13)9(6-7)12(2,3)4/h5-6,13H,1-4H3,(H,14,15)
InChI Key:	WPFOUMKVNYDAOU-UHFFFAOYSA-N

Publication Number	Title	Priority Date
US-2021139521-A1	Diaryl trehalose compounds and uses thereof	20180221
JP-2019116421-A	Composition for treating keratinous material comprising hydroxy acid, basic amino acid and amino acid based surfactant	20171215
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JP-3184778-U	Emergency medical information provision sheet	20130405
FR-2979821-A1	COSMETIC TREATMENT PROCESS EMPLOYING ETHYLENE POLYMER	20110913

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501
Signal Word:	Danger

Complexity:	242
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	208.109944368
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	208.109944368
Rotatable Bond Count:	2
Topological Polar Surface Area:	57.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.3