3-phenylpropionic acid

CAS No. 501-52-0

Formula: C9H10O2
Basic Info

Phenylpropanoic acid or hydrocinnamic acid is a carboxylic acid with the formula C9H10O2 belonging to the class of phenylpropanoids. It is a white, crystalline solid with a sweet, floral scent at room temperature. Phenylpropanoic acid has a wide variety of uses including cosmetics, food additives, and pharmaceuticals.

Formula
C9H10O2
Molecular Weight
150.174
Exact Mass
150.068
LogP
1.7038
PSA
37.3
Synonyms

3-Phenylpropanoic acid

Benzenepropanoic acid

Hydrocinnamic acid

3-Phenylpropionic acid

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Properties
Appearance & Physical State
White crystals mass.
Density
1.07
Boiling Point
279-281ºC
Melting Point
47-50ºC
Flash Point
170.045ºC
Refractive Index
1.5063 (51ºC)
Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
Storage Condition
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Safety Info
RTECS
DA8600000
Safety Statements
S26-S37/39
WGK Germany
3
Risk Statements
R36/37/38
HS Code
29163900
Hazard Codes
Spectrum
NMR Spectrum 1H NMR : Predict
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IR Spectrum SOLID (MULL)
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Analysis Methods
Van Den Dool and Kratz RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-5MS
Retention index
1347.
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/0.25 μm, H2, 30. C @ 2. min, 2. K/min, 250. C @ 2. min
Reference
Schwambach, S.L.Peterson, D.G.Reduction of Stale Flavor Development in Low-Heat Skim Milk Powder via Epicatechin AdditionJ. Agric. Food Chem.2006, 54, 2, 502-508.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-5
Retention index
1344.
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/0.25 μm, N2, 40. C @ 2. min, 5. K/min, 230. C @ 6. min
Reference
Colahan-Sederstrom, P.M.Peterson, D.G.Inhibition of key aroma compound generated during ultrahigh-temperature processing of bovine milk via epicatechin additionJ. Agric. Food Chem.2005, 53, 2, 398-402.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
DB-5
Retention index
1363.
Temperature Control
Method
temperature ramp
Comments
30. m/0.32 mm/0.25 μm, 35. C @ 5. min, 10. K/min, 200. C @ 30. min
Reference
Karagül-Yüceer, Y.Cadwallader, K.R.Drake, M.A.Volatile flavor components of stored nonfat dry milkJ. Agric. Food Chem.2002, 50, 2, 305-312.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
DB-5
Retention index
1356.
Temperature Control
Method
temperature ramp
Comments
30. m/0.32 mm/0.25 μm, 35. C @ 5. min, 10. K/min, 200. C @ 30. min
Reference
Karagül-Yüceer, Y.Drake, M.Cadwallader, K.R.Aroma-active components of nonfat dry milkJ. Agric. Food Chem.2001, 49, 6, 2948-2953.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
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Column Shape
Packed
Active Phase(℃)
SE-30
Retention index
1329.
Temperature Control
Method
temperature ramp
Comments
He, Supelcoport and Chromosorb, 40. C @ 4. min, 10. K/min, 250. C @ 60. min; Column length: 3.05 m
Reference
Peng, C.T.Ding, S.F.Hua, R.L.Yang, Z.C.Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar ColumnsJ. Chromatogr.1988, 436, 137-172.
Toxicity
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
1202 mg/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Yakugaku Zasshi. Journal of Pharmacy. (Nippon Yakugakkai, 2-12-15 Shibuya, Shibuya-ku, Tokyo 150, Japan) No.1- 1881- Volume(issue)/page/year: 104,793,1984

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