3-Phenylbutyric acid
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3-Phenylbutyric acid
structure -
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CAS No:
4593-90-2
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Formula:
C10H12O2
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Chemical Name:
3-Phenylbutyric acid
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Synonyms:
Benzenepropanoic acid,β-methyl-;Hydrocinnamic acid,β-methyl-;β-Methylbenzenepropanoic acid;β-Methylhydrocinnamic acid;3-Phenylbutanoic acid;β-Phenylbutyric acid;3-Phenylbutyric acid;(±)-β-Phenylbutyric acid;(±)-3-Phenylbutyric acid;(RS)-3-Phenylbutanoic acid;NSC 177801;NSC 67346;772-17-8
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CAS No:
Description
3-Phenylbutyric acid is metabolized by initial oxidation of the benzene ring and by initial oxidation of the side chain. 3-Phenylbutyric acid can be used to isolate Rhodococcus rhodochrous PB1 from compost soil[1][2].
Solid
3-Phenylbutyric acid is a member of benzenes and a monocarboxylic acid.
Characteristics
37.30000
2.19
Solid
1.067 g/cm3 @ Temp: 16.2 °C
37-39 °C
172-710 °C
170.2±13.9 °C
1.531
9.254g/L(30 ºC)
Safety Information
III
4.1
1325
3
R36/37/38
S22-S24/25
Xi: Irritant;
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 94 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Computed Properties
Molecular Weight:164.20
XLogP3:2.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:164.083729621
Monoisotopic Mass:164.083729621
Topological Polar Surface Area:37.3
Heavy Atom Count:12
Complexity:148
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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