2-phenylbutyric acid

CAS No. 90-27-7

Formula: C10H12O2
Basic Info

A metabolite of Butamirate.

Formula
C10H12O2
Molecular Weight
164.201
Exact Mass
164.084
LogP
2.2648
PSA
37.3
Synonyms

Benzeneacetic acid, α-ethyl-

2-Phenylbutyric Acid

Benzeneaceticacid, a-ethyl-

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Properties
Appearance & Physical State
Yellow to white crystal
Density
0.62 g/cm3
Boiling Point
270-272ºC
Melting Point
39-42ºC
Flash Point
>230 °F
Refractive Index
1.574
Storage Condition
Refrigerator
Safety Info
Safety Statements
S22-S36
Risk Statements
R22
HS Code
29163900
Hazard Codes
Spectrum
NMR Spectrum 1H NMR : 90 MHz in CDCl3
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IR Spectrum IR : nujol mull
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Mass Spectrum Mass spectrum (electron ionization)
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Raman Spectrum Raman : 4880 A,200 M,powder
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Analysis Methods
Van Den Dool and Kratz RI, non-polar column, custom temperature program
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Column Shape
Capillary
Active Phase(℃)
VF-5MS
Retention index
1414.9
Temperature Control
Method
custom temperature program
Comments
30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C
Reference
Tret'yakov, K.V.Retention Data. NIST Mass Spectrometry Data Center.NIST Mass Spectrometry Data Center, 2007.
Lee's RI, non-polar column, custom temperature program
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Column Shape
Capillary
Active Phase(℃)
Methyl Silicone
Retention index
236.36
Temperature Control
Method
custom temperature program
Comments
Program: not specified
Reference
Eckel, W.P.Ross, B.Isensee, R.K.Pentobarbital found in ground waterGround Water1993, 31, 5, 801-804.
Toxicity
ACUTE TOXICITY DATA
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Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Oral
Species Observed
Rodent - mouse
Dose/Duration
1154 mg/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica, Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year: 100,143,1961
ACUTE TOXICITY DATA
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Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Intraperitoneal
Species Observed
Rodent - mouse
Dose/Duration
1320 mg/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 13,286,1958
ACUTE TOXICITY DATA
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Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Subcutaneous
Species Observed
Rodent - mouse
Dose/Duration
800 mg/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 116,154,1958

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