Methyl (alphaS)-alpha-methyl-4-(2-methylpropyl)benzeneacetate

HCID 6933487
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Basic information

CAS
81576-55-8
Standard SMILES
COC(=O)[C@@H](C)c1ccc(CC(C)C)cc1
InChIKey
YNZYUHPFNYBBFF-NSHDSACASA-N
Molecular formula
C14H20O2
Average molar mass
220.31 g/mol
Monoisotopic mass
220.14632988

Names & identifiers

Preferred name
Methyl (alphaS)-alpha-methyl-4-(2-methylpropyl)benzeneacetate
IUPAC
methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
English name
Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, methyl ester, (αS)-
Molecular formula
C14H20O2
Molecular weight
220.31

Names & synonyms

81576-55-8S-(+)-Ibuprofen methyl esterBenzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, methyl ester, (alphaS)-(+)-Ibuprofen methyl esterIbuprofen methyl ester, (S)-RAS2SW9888Methyl (S)-2-(4-(isobutylphenyl)propanoateDTXSID301215229Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, methyl ester, (S)-RefChem:1089223DTXCID001646572Methyl (alphaS)-alpha-methyl-4-(2-methylpropyl)benzeneacetate
Show more names
RS RMA04381Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, methyl ester, (αS)-
methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate(S)-Ibuprofen Methyl Estermethyl (S)-2-(4-isobutylphenyl)propanoate(S)-Methyl 2-(4-isobutylphenyl)propanoateDexibuprofen Methyl EsterUNII-RAS2SW9888SCHEMBL8001977YNZYUHPFNYBBFF-NSHDSACASA-N

Database identifiers

CAS
81576-55-8
PubChem CID
6933487
DTXSID
DTXSID301215229
UNII
RAS2SW9888
Nikkaji
J712.450C

Properties

Computed structural properties

XLogP
3.8
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
5
Heavy atoms
16

Physicochemical properties

Boiling point
98 · 98-99 °C(Press: 9 Torr)
Density
0.976 · 0.976±0.06 g/cm3(Predicted)
FDA UNII
2 SW9888 · RAS2SW9888

Chemistry & industry

Suppliers6 total

艾吉析科技（上海）有限公司17717235263 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]

Related reactions

3 records
New reaction record

Compound notes

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