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1027757-05-6 molecular structure
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1,4-di-tert-butyl 2-isocyanobutanedioate

ChemBase ID: 152259
Molecular Formular: C13H21NO4
Molecular Mass: 255.31014
Monoisotopic Mass: 255.14705816
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)[N+]#[C-]
Canonical SMILES:
[C-]#[N+]C(C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H21NO4/c1-12(2,3)17-10(15)8-9(14-7)11(16)18-13(4,5)6/h9H,8H2,1-6H3
InChIKey:
JNMQDAODIJHZRX-UHFFFAOYSA-N

Cite this record

CBID:152259 http://www.chembase.cn/molecule-152259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-di-tert-butyl 2-isocyanobutanedioate
IUPAC Traditional name
1,4-di-tert-butyl 2-isocyanobutanedioate
Synonyms
DL-Aspartic acid di-tert-butyl ester isocyanide
Di-tert-butyl 2-isocyanosuccinate
DL-天冬氨酸异氰酸二叔丁酯
2-异氰琥珀酸二叔丁酯
CAS Number
1027757-05-6
MDL Number
MFCD03411281
PubChem SID
162246404
24873781
PubChem CID
3301397

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
51492 external link Add to cart Please log in.
Data Source Data ID
PubChem 3301397 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.993918  H Acceptors
H Donor LogD (pH = 5.5) 0.07956738 
LogD (pH = 7.4) 0.07956738  Log P -0.15376596 
Molar Refractivity 75.2749 cm3 Polarizability 26.563549 Å3
Polar Surface Area 56.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
54-59 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
Linear Formula
(CH3)3COCOCH2CH(NC)COOC(CH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 51492 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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