3-Methyl-3-phenylbutanoic Acid - CAS 1010-48-6

Catalog:	BB000423
Product Name:	3-Methyl-3-phenylbutanoic Acid
CAS:	1010-48-6
Synonyms:	3-methyl-3-phenylbutanoic acid; 3-methyl-3-phenylbutanoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-methyl-3-phenylbutanoic acid
Description:	3-Methyl-3-phenylbutanoic Acid (CAS# 1010-48-6) is a useful research chemical.
Molecular Weight:	178.23
Molecular Formula:	C11H14O2
Canonical SMILES:	CC(C)(CC(=O)O)C1=CC=CC=C1
InChI:	InChI=1S/C11H14O2/c1-11(2,8-10(12)13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,13)
InChI Key:	JTZZMXVIHNHASS-UHFFFAOYSA-N
Boiling Point:	286.6 °C at 760 mmHg
Density:	1.065 g/cm³
LogP:	2.43890

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	179
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.099379685
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.099379685
Rotatable Bond Count:	3
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6