| CAS Number | 245323-38-0 |
| Catalog Number | AG002OG3(AGN-PC-0R0BVO) |
| Chemical Name | Butanedioic acid, 2-phenyl-, 4-(1,1-dimethylethyl) ester, (2S)- |
| IUPAC Name | (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid |
| InChI | InChI=1S/C14H18O4/c1-14(2,3)18-12(15)9-11(13(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,16,17)/t11-/m0/s1 |
| InChI Key | ICZBQHPMSPTRJO-NSHDSACASA-N |
| MDL Number | MFCD09910068 |
| Molecular Formula | C14H18O4 |
| Molecular Weight | 250.2903 |
| SMILES | O=C(O)[C@H](C1=CC=CC=C1)CC(OC(C)(C)C)=O |
| Synonyms | (S)-4-TERT-BUTOXY-4-OXO-2-PHENYLBUTANOIC ACID,
245323-38-0,
(S)-4-(tert-Butoxy)-4-oxo-2-phenylbutanoic acid,
SCHEMBL1915216,
ICZBQHPMSPTRJO-NSHDSACASA-N,
MFCD09910068,
ZINC39151759,
AS-35631,
AB0073521,
AX8266491,
X-2430,
CID10658312,
(S)-4-BENZYL-3-(2-PHENYLACETYL)OXAZOLIDIN-2-ONE,
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-butanoic Acid,
|
| Complexity | 297 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 250.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 250.294g/mol |
| Monoisotopic Mass | 250.121g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P280-P301+P312-P302+P352-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number