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Name	4-Phenylbutyric acid	EINECS	217-341-8
CAS No.	1821-12-1	Density	1.095 g/cm³
PSA	37.30000	LogP	2.09390
Solubility	water: 5.3 g/L at 40 °C	Melting Point	49-51 °C(lit.)
Formula	C₁₀H₁₂O₂	Boiling Point	290.7 °C at 760 mmHg
Molecular Weight	164.204	Flash Point	187.9 °C
Transport Information	N/A	Appearance	white to slightly yellowish crystalline powder
Safety	22-24/25-36-26	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
Synonyms	Butyricacid, 4-phenyl- (8CI);Butyric acid, g-phenyl- (3CI);4-Phenyl-n-butyric acid;Benzenebutanoic acid;Benzenebutyric acid;NSC 295;g-Phenylbutanoic acid;g-Phenylbutyric acid;w-Phenylbutanoic acid;	Article Data	193

4-Phenylbutyric acid Synthetic route

: 852919-31-4
(Z)-1-chloro-4-phenylbut-1-en-1-yl acetate

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With lithium hydroxide In tetrahydrofuran; water at 20℃; for 3h;	100%

: 2243-53-0, 59744-46-6, 1914-58-5
trans-styrylacetic acid

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen at 20℃; for 18h; Sealed tube;	99%
With formaldehyd; palladium dichloride In sodium hydroxide at 65℃; Hydrogenation;	98%
With palladium on activated charcoal; hydrogen In methanol at 20℃;	78%
With hydroxylamine; Na3[Fe(CN)5NH3]*3H2O In 1,4-dioxane-d8; water-d2 at 80℃; pH=8;

: 1008-76-0
4,5-dihydro-5-phenyl-2(3H)-furanone

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With palladium on activated carbon; hydrogen In methanol at 20℃; under 760.051 Torr; for 1h; Schlenk technique;	99%
With palladium 10% on activated carbon; W(OTf)6; hydrogen at 50℃; under 760.051 Torr; for 12h;	95%
With palladium on activated carbon; W(OTf)6; hydrogen In acetic acid at 50℃; under 760.051 Torr; for 12h;	95%
With potassium fluoride; palladium diacetate; chlorobenzene In tetrahydrofuran; water at 20℃; for 1h; Inert atmosphere; chemoselective reaction;	68%

: 1400695-43-3
6-phenylhexane-1,2,3-triol

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With 1‐methyl‐2‐azaadamantane‐N‐oxyl; [bis(acetoxy)iodo]benzene; tetrabutylammomium bromide In water; acetonitrile at 0 - 20℃; for 2h; Inert atmosphere;	99%
With 1‐methyl‐2‐azaadamantane‐N‐oxyl; sodium hypochlorite; sodium chlorite In aq. phosphate buffer; acetonitrile at 20℃; for 3h; pH=6.8; Inert atmosphere;	96%

: 625-38-7
but-3-enoic acid

: 98-80-6
phenylboronic acid

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With propan-1-ol; bis(1,5-cyclooctadiene)nickel (0); potassium tert-butylate; 4,4-dibenzyl-2-(pyridin-2-yl)-4,5-dihydrooxazole at 60℃; Sealed tube; regioselective reaction;	99%

: 144499-11-6
Trifluoro-acetic acid 1-cyano-4-phenyl-1-(pyridin-2-ylsulfanyl)-butyl ester

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With potassium carbonate In water for 2h;	98%
With potassium carbonate In acetone at 25℃; for 12h; Yield given;

: 313058-67-2
2-(3-phenylpropyl)-1,3-dioxolane

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With Oxone; water In tetrahydrofuran at 0 - 20℃; for 12h; Hydrolysis; oxidation;	98%

: 80554-69-4
1-(6H-Phenanthridin-5-yl)-4-phenyl-butan-1-one

A: 229-87-8
phenanthridine

B: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With ammonium cerium(IV) nitrate In water; acetonitrile for 0.25h; Product distribution; deprotection;	A n/a B 97%

: 2046-18-6
4-phenylbutyronitrile

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
enzyme from Synechocystis sp. PCC 6803 In phosphate buffer at 30℃; for 12h; pH=7.2;	97%
With potassium phosphate buffer at 30℃; for 24h; Rhodococcus sp. AJ270 cells;	89.2%
With dipotassium hydrogenphosphate; phosphoric acid; water; nitrile aminohydrolase E.C. 3.5.5.1 at 25℃; pH=7.50; Thermodynamic data;

: 1449300-08-6
4-phenyl-N-(quinolin-8-yl)butanamide

: 1821-12-1
4-Phenylbutyric acid

Conditions

Conditions	Yield
With sodium hydroxide In ethanol at 130℃; for 16h;	97%
Stage #1: 4-phenyl-N-(quinolin-8-yl)butanamide With ozone In dichloromethane at -78℃; Stage #2: With dimethylsulfide Stage #3: With dihydrogen peroxide; lithium hydroxide In tetrahydrofuran; water	79%

4-Phenylbutyric acid Chemical Properties

Molecule structure of 4-Phenylbutyric acid (CAS NO.1821-12-1):

IUPAC Name: 4-Phenylbutanoic acid
Molecular Weight: 164.20108 g/mol
Molecular Formula: C₁₀H₁₂O₂
Melting Point: 49-51 °C(lit.)
Index of Refraction: 1.534
Molar Refractivity: 46.63 cm³
Molar Volume: 149.8 cm³
Surface Tension: 43.6 dyne/cm
Density: 1.095 g/cm³
Flash Point: 187.9 °C
Enthalpy of Vaporization: 55.99 kJ/mol
Boiling Point: 290.7 °C at 760 mmHg
Vapour Pressure: 0.000934 mmHg at 25 °C
Water Solubility: 5.3 g/L at 40 °C
XLogP3: 2.4
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 4
Exact Mass: 164.08373
MonoIsotopic Mass: 164.08373
Topological Polar Surface Area: 37.3
Heavy Atom Count: 12
Canonical SMILES: C1=CC=C(C=C1)CCCC(=O)O
InChI: InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
EINECS: 217-341-8
Product Categories: Pharmaceutical Raw Materials;Organic acids;C10;Carbonyl Compounds;Carboxylic Acids

4-Phenylbutyric acid Uses

4-Phenylbutyric acid (CAS NO.1821-12-1) is used for the synthesis of dyes. It is also used as the intermediate of drug synthesis.

4-Phenylbutyric acid Safety Profile

Hazard Codes: Irritant Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25-36-26
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.
WGK Germany: 3
Hazard Note: Irritant
HS Code: 29163900

4-Phenylbutyric acid Specification

4-Phenylbutyric acid (CAS NO.1821-12-1) is also named as 1-Phenylbutyric acid ; 4-Phenylbutyric acid ; AI3-12065 ; Benzenebutyric acid ; NSC 295 ; gamma-Phenylbutyric acid ; omega-Phenylbutanoic acid . 4-Phenylbutyric acid (CAS NO.1821-12-1) is white to slightly yellowish crystalline powder.

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