| Identification | More | [Name]
3-PHENYLBUTYRIC ACID | [CAS]
4593-90-2 | [Synonyms]
(+/-)-3-PHENYLBUTYRIC ACID
3-PHENYLBUTYRIC ACID
(+/-)-BETA-METHYLHYDROCINNAMIC ACID
BETA-PHENYL-N-BUTYRIC ACID
RARECHEM AL BE 0683
3-Phenylbutanoic acid
Benzenepropanoic acid, beta-methyl-
3-PHENYLBUTYRIC ACID 99%
b-methyl benzenepropanoic acid
(±)-β-Methylhydrocinnamic acid, (±)-3-Phenylbutyric acid | [EINECS(EC#)]
224-987-4 | [Molecular Formula]
C10H12O2 | [MDL Number]
MFCD00002725 | [Molecular Weight]
164.2 | [MOL File]
4593-90-2.mol |
| Chemical Properties | Back Directory | [Melting point ]
35-38 °C(lit.) | [Boiling point ]
170-172 °C20 mm Hg(lit.) | [density ]
1.515 g/mL at 25 °C(lit.)
| [refractive index ]
1.5160 (estimate) | [Fp ]
77 °F
| [storage temp. ]
Store at -20°C | [form ]
Solid | [pka]
4.67±0.10(Predicted) | [color ]
White to off-white | [Optical Rotation]
-0.1700°(C=1g/100ml CHCL3) | [Water Solubility ]
9.254g/L(30 ºC) | [BRN ]
2044322 | [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) | [InChIKey]
ZZEWMYILWXCRHZ-UHFFFAOYSA-N | [SMILES]
C1(=CC=CC=C1)C(C)CC(=O)O | [CAS DataBase Reference]
4593-90-2(CAS DataBase Reference) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS07 | [Signal word ]
Warning | [Hazard statements ]
H315-H319-H335 | [Precautionary statements ]
P261-P264-P271-P280-P302+P352-P305+P351+P338 | [Hazard Codes ]
Xi,F | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin .
R10:Flammable. | [Safety Statements ]
S22:Do not breathe dust .
S24/25:Avoid contact with skin and eyes .
S36:Wear suitable protective clothing .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S16:Keep away from sources of ignition-No smoking . | [RIDADR ]
1325 | [WGK Germany ]
3
| [HazardClass ]
4.1 | [PackingGroup ]
III | [HS Code ]
2916399090 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [Uses]
3-Phenylbutyric acid is used to isolate Rhodococcus rhodochrous PB1 from compost soil. | [Definition]
ChEBI: 3-phenylbutyric acid is a monocarboxylic acid that is butanoic acid substituted by a phenyl group at position 3. It has a role as an antibacterial agent and a bacterial xenobiotic metabolite. It is a member of benzenes and a monocarboxylic acid. It is functionally related to a 3-phenylpropionic acid. | [Synthesis Reference(s)]
Tetrahedron Letters, 21, p. 2181, 1980 DOI: 10.1016/S0040-4039(00)78992-1 | [General Description]
3-Phenylbutyric acid is a metabolite of the oxidation of sec-octylbenzene. |
|
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J & K SCIENTIFIC LTD.
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18210857532 18210857532 |
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https://www.jkchemical.com |
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Alfa Aesar
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400-6106006 |
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http://chemicals.thermofisher.cn |
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Energy Chemical
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400-0056266 |
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www.energy-chemical.com |
| Company Name: |
Sigma-Aldrich
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021-61415566 800-8193336 |
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https://www.sigmaaldrich.cn |
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