(S)-3-methyl-2-phenylbutanoic acid
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Basic information
- CAS
13490-69-2- Standard SMILES
CC(C)[C@H](C(=O)O)c1ccccc1- InChIKey
HDLQGISFYDYWFJ-JTQLQIEISA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Names & identifiers
- Preferred name
- (S)-3-methyl-2-phenylbutanoic acid
- IUPAC
- (2S)-3-methyl-2-phenylbutanoic acid
- English name
- (αS)-α-Isopropylbenzeneacetic acid
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23
Names & synonyms
(S)-3-methyl-2-phenylbutanoic acid13490-69-2(2S)-3-methyl-2-phenylbutanoic acidMFCD00167435(alphaS)-alpha-Isopropylbenzeneacetic acid(alphaS)-alpha-(1-Methylethyl)benzeneacetic acid(S)-3-Methyl-2-phenylbutanoicAcid(S)-2-Phenyl-3-methylbutanoic acid(2S)-3-Methyl-2-phenylbutyric acid(2S)-2-Phenyl-3-methylbutanoic acid[S,(+)]-3-Methyl-2-phenylbutyric acidSCHEMBL5158960
Show more names
(AS)-A-ISOPROPYLBENZENEACETIC ACID(αS)-α-Isopropylbenzeneacetic acid(αS)-α-(1-Methylethyl)benzeneacetic acidBenzeneacetic acid, α-(1-methylethyl)-, (αS)-
HDLQGISFYDYWFJ-JTQLQIEISA-N(|AS)-|A-Isopropylbenzeneacetic acidAKOS006272172AKOS015841537DS-7765(S)-(+)-2-phenyl 3-methylbutyric acidAC-29622SY025441
Database identifiers
- CAS
13490-69-2- PubChem CID
- 7233172
- Nikkaji
- J57.346I
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Melting point
- 86 · 86-88℃
- Boiling point
- 105 °C · 105 °C(Press: 0.1 Torr)
- Density
- 1.063 · 1.063
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.26 · 4.26±0.10(Predicted)
- Appearance
- White to off-white Solid
- HS Code
- 2916399090 · 2916399090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2916399090
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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