4-Butoxybenzoic acid - CAS 1498-96-0

Catalog:	BB010459
Product Name:	4-Butoxybenzoic acid
CAS:	1498-96-0
Synonyms:	4-butoxybenzoic acid

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Computed Properties

IUPAC Name:	4-butoxybenzoic acid
Description:	4-Butoxybenzoic acid (CAS# 1498-96-0) is a useful research chemical.
Molecular Weight:	194.23
Molecular Formula:	C11H14O3
Canonical SMILES:	CCCCOC1=CC=C(C=C1)C(=O)O
InChI:	InChI=1S/C11H14O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
InChI Key:	LAUFPZPAKULAGB-UHFFFAOYSA-N
Boiling Point:	319 °C at 760 mmHg
Melting Point:	162 °C
Purity:	> 98.0 % (GC) (T)
Density:	1.106 g/cm³
Appearance:	White to almost white powder to crystal
MDL:	MFCD00002546
LogP:	2.56370

Publication Number	Title	Priority Date
CN-113341646-A	Organic film forming material, organic film forming method, pattern forming method, and compound	20200302
EP-3879341-A1	Material for forming organic film, method for forming organic film, patterning process, and compound	20200302
JP-2021139926-A	Organic film forming material, organic film forming method, pattern forming method and compound	20200302
KR-20210111167-A	Material for forming organic film, method for forming organic film, patterning process and compound	20200302
US-2021286266-A1	Material for forming organic film, method for forming organic film, patterning process, and compound	20200302

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	171
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.094294304
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	194.094294304
Rotatable Bond Count:	5
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6