3-Phenylbutyric acid - CAS 4593-90-2

Catalog:	BB026025
Product Name:	3-Phenylbutyric acid
CAS:	4593-90-2
Synonyms:	3-phenylbutanoic acid

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	3-phenylbutanoic acid
Description:	3-Phenylbutyric acid (CAS# 4593-90-2) is a useful research chemical.
Molecular Weight:	164.20
Molecular Formula:	C10H12O2
Canonical SMILES:	CC(CC(=O)O)C1=CC=CC=C1
InChI:	InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChI Key:	ZZEWMYILWXCRHZ-UHFFFAOYSA-N
Boiling Point:	170 °C (20 torr)
Melting Point:	35-38 °C
Purity:	95 %
Density:	1.515 g/cm³
Appearance:	White to off-white solid
MDL:	MFCD00002725
LogP:	2.26480

Publication Number	Title	Priority Date
JP-6950118-B1	Non-combustion heating type flavor suction articles and non-combustion heating type flavor suction products	20210331
CN-113004161-A	Preparation method of (2R,3R) -3-methyl-3-phenylalanine	20210323
CN-112047933-A	Quinazolinone USP7 inhibitor and preparation method and application thereof	20201015
WO-2021123848-A1	Process for the preparation of a chiral prostaglandin enol intermediate and intermediate compounds useful in the process	20191218
WO-2021119554-A1	Compositions and methods for potentiating immune activity	20191212

PMID	Publication Date	Title	Journal
22925447	20120915	Structure-anti-leukemic activity relationship study of ortho-dihydroxycoumarins in U-937 cells: key role of the δ-lactone ring in determining differentiation-inducing potency and selective pro-apoptotic action	Bioorganic & medicinal chemistry
21815232	20110905	A combination of in vivo selection and cell sorting for the identification of enantioselective biocatalysts	Angewandte Chemie (International ed. in English)
20143352	20100601	Oxidation of aliphatic, branched chain, and aromatic hydrocarbons by Nocardia cyriacigeorgica isolated from oil-polluted sand samples collected in the Saudi Arabian Desert	Journal of basic microbiology
19521961	20091201	Epigenetic regulation of microRNA expression in colorectal cancer	International journal of cancer
19579003	20090901	Thermostable lipases from the extreme thermophilic anaerobic bacteria Thermoanaerobacter thermohydrosulfuricus SOL1 and Caldanaerobacter subterraneus subsp. tengcongensis	Extremophiles : life under extreme conditions

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Related Functional Groups

Carbonyl Compounds

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[51493-02-8]
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[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
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[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester

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:	148
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:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2