4-Propylbenzoic acid - CAS 2438-05-3

Catalog:	BB018451
Product Name:	4-Propylbenzoic acid
CAS:	2438-05-3
Synonyms:	4-propylbenzoic acid

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Computed Properties

IUPAC Name:	4-propylbenzoic acid
Description:	4-Propylbenzoic acid (CAS# 2438-05-3) is a useful research chemical.
Molecular Weight:	164.20
Molecular Formula:	C10H12O2
Canonical SMILES:	CCCC1=CC=C(C=C1)C(=O)O
InChI:	InChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12)
InChI Key:	ATZHGRNFEFVDDJ-UHFFFAOYSA-N
Boiling Point:	285.1 ℃ / 760 mmHg
Density:	1.085 g/cm³
Storage:	Sealed in dry. Room temperature.
MDL:	MFCD00013996
LogP:	2.33730

Publication Number	Title	Priority Date
CN-112979546-A	Butyrylcholine esterase selective inhibitor and preparation method and application thereof	20210225
JP-2021060596-A	Electrochromic display element	20201214
CN-112029514-A	Polymer-stabilized blue-phase liquid crystal composition and preparation method thereof	20200903
CN-111701023-A	Inhibitor, inhibitor composition, medicament and application thereof	20200813
CN-111848548-A	5-substituted-1, 3, 4-thiadiazole Schiff base derivative and preparation method and application thereof	20200629

PMID	Publication Date	Title	Journal
22206618	20120201	Heterologous expression and mechanistic investigation of a fungal cytochrome P450 (CYP5150A2): involvement of alternative redox partners	Archives of biochemistry and biophysics
17258462	20070301	3D-QSAR and molecular docking studies of benzaldehyde thiosemicarbazone, benzaldehyde, benzoic acid, and their derivatives as phenoloxidase inhibitors	Bioorganic & medicinal chemistry
10329179	19990514	Benzoic acid derivatives induce recovery of catalytic activity in the partially inactive Met208Lys mutant of human glutathione transferase A1-1	Journal of molecular biology

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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:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.083729621
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	164.083729621
Rotatable Bond Count:	3
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4