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82578-45-8 molecular structure
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tert-butyl (3S)-3-hydroxybutanoate

ChemBase ID: 70153
Molecular Formular: C8H16O3
Molecular Mass: 160.21084
Monoisotopic Mass: 160.10994437
SMILES and InChIs

SMILES:
C(=O)(C[C@H](C)O)OC(C)(C)C
Canonical SMILES:
C[C@@H](CC(=O)OC(C)(C)C)O
InChI:
InChI=1S/C8H16O3/c1-6(9)5-7(10)11-8(2,3)4/h6,9H,5H2,1-4H3/t6-/m0/s1
InChIKey:
PKPVFILAHLKSNJ-LURJTMIESA-N

Cite this record

CBID:70153 http://www.chembase.cn/molecule-70153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S)-3-hydroxybutanoate
IUPAC Traditional name
tert-butyl (3S)-3-hydroxybutanoate
Synonyms
(S)-(+)-3-Hydroxybutyric acid tert-butyl ester
tert-Butyl (S)-(+)-3-hydroxybutyrate
(S)-3-Hydroxybutyric acid tert-butyl ester
(+)-tert-Butyl (S)-3-hydroxybutyrate
(S)-tert-Butyl 3-hydroxybutanoate
(S)-3-羟基丁酸(+)-叔丁酯
CAS Number
82578-45-8
MDL Number
MFCD00040559
Beilstein Number
4305907
PubChem SID
24874699
162035878
PubChem CID
10154184

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.407202  H Acceptors
H Donor LogD (pH = 5.5) 0.81284773 
LogD (pH = 7.4) 0.8128477  Log P 0.81284773 
Molar Refractivity 42.0388 cm3 Polarizability 16.871761 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
0.960 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.422 expand Show data source
Optical Rotation
[α]20/D +13.5±1°, neat expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96.0% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H16O3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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