Home > Compound List > Compound details
749261-38-9 molecular structure
click picture or here to close

(2S)-2-isocyanato-3-methylbutane

ChemBase ID: 303950
Molecular Formular: C6H11NO
Molecular Mass: 113.15764
Monoisotopic Mass: 113.08406398
SMILES and InChIs

SMILES:
C[C@@H](C(C)C)N=C=O
Canonical SMILES:
C[C@@H](C(C)C)N=C=O
InChI:
InChI=1S/C6H11NO/c1-5(2)6(3)7-4-8/h5-6H,1-3H3/t6-/m0/s1
InChIKey:
UCSWKSXDJYECKQ-LURJTMIESA-N

Cite this record

CBID:303950 http://www.chembase.cn/molecule-303950.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-isocyanato-3-methylbutane
IUPAC Traditional name
(2S)-2-isocyanato-3-methylbutane
Synonyms
(S)-(+)-3-Methyl-2-butyl isocyanate
(S)-(+)-3-甲基-2-丁基异氰酸酯
CAS Number
749261-38-9
MDL Number
MFCD05664134

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar L20354 external link Add to cart
Data Source Data ID Price
Alfa Aesar
L20354 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6182587  LogD (pH = 7.4) 1.6182587 
Log P 1.6182587  Molar Refractivity 31.5012 cm3
Polarizability 12.27755 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
124°C expand Show data source
Flash Point
28°C(82°F) expand Show data source
Density
0.88 expand Show data source
Refractive Index
1.4110 expand Show data source
Optical Rotation
+32 (c=1 in dichloromethane) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN3080 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
II expand Show data source
Risk Statements
10-22-23-36/37/38-42 expand Show data source
Safety Statements
23-26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H330-H302-H315-H319-H335-H334-H226 expand Show data source
GHS Precautionary statements
P260-P280H-P233-P305+P351+P338-P309-P310 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle