(2S)-3-Methyl-2-phenylbutanoic acid

Basic Information

View in Editor

CAS Number

13490-69-2

Molecular Formula

C11H14O2

Molecular Weight

178.23 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

86-88 ºC

SMILES

View in Editor

CC([C@@H](c1ccccc1)C(=O)O)C

InChI

InChI=1S/C11H14O2/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)/t10-/m0/s1

InChIKey

HDLQGISFYDYWFJ-JTQLQIEISA-N

LogP

2.5108000000000006

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

169

Safety Information

View Safety Information

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H317 May cause an allergic skin reaction
Sensitization, Skin

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

(S)-3-methyl-2-phenylbutanoic acid
2-Hydroxybutyrate
2S-Hydroxybutanoic acid
L-2-hydroxybutyric acid
S-2-hydroxybutyric acid
(αS)-α-Isopropylbenzeneacetic acid
(S)-2-Phenyl-3-methylbutanoic acid
(2S)-3-Methyl-2-phenylbutyric acid
(2S)-2-Phenyl-3-methylbutanoic acid
[S,(+)]-3-Methyl-2-phenylbutyric acid
(alphaS)-alpha-(1-Methylethyl)benzeneacetic acid
Benzeneacetic acid, .alpha.-(1-methylethyl)-, (.alpha.S)-
(S)-3-METHYL-2-PHENYL-BUTYRIC ACID
(2S)-3-methyl-2-phenylbutanoic acid
AK162327
Benzeneacetic acid, alpha-(1-methylethyl)-, (alphaS)-
HDLQGISFYDYWFJ-JTQLQIEISA-N
(S)-3-Methyl-2-phenylbutanoicAcid
FCH840022
9171AH
(S)-(+)-2-phenyl 3-methylbutyric acid
(alphaS)-alpha-Isopropylbenze

MDL Number

MFCD00167435

Customs Code

2916399090

FAQ

What are the physical and chemical properties of (2S)-3-Methyl-2-phenylbutanoic acid (CAS: 13490-69-2)?

(2S)-3-Methyl-2-phenylbutanoic acid is a white crystalline solid with a molecular weight of approximately 188.24 g/mol. It has a melting point of about 78-80°C and is slightly soluble in water. This compound is reactive and can undergo esterification and amide formation. It is also susceptible to hydrolysis under acidic or basic conditions.

How is (2S)-3-Methyl-2-phenylbutanoic acid (CAS: 13490-69-2) typically synthesized?

(2S)-3-Methyl-2-phenylbutanoic acid can be synthesized via several routes, including the Knoevenagel condensation of ethyl acetoacetate with phenylacetonitrile, followed by hydrolysis. Another method involves the Claisen condensation of 2-methyl-2-phenylpropanoyl chloride with phenylacetonitrile. These methods yield the compound in good to excellent yields with moderate selectivity.

What industries use (2S)-3-Methyl-2-phenylbutanoic acid (CAS: 13490-69-2)?

(2S)-3-Methyl-2-phenylbutanoic acid finds applications in the pharmaceutical industry for the synthesis of certain drugs, in the polymer industry for modifying properties of polymers, and in the sensor industry for developing chemical sensors. It is also used in the semiconductor industry as a chemical intermediate.

What precautions should be taken when handling (2S)-3-Methyl-2-phenylbutanoic acid (CAS: 13490-69-2)?

When handling (2S)-3-Methyl-2-phenylbutanoic acid, use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work in a well-ventilated area or a fume hood due to its volatility and potential reactivity. Spills should be cleaned up using appropriate absorbent materials and disposed of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed information on handling and storage.