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84131-91-9 molecular structure
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(2S)-2-methylbutanoyl (2S)-2-methylbutanoate

ChemBase ID: 149366
Molecular Formular: C10H18O3
Molecular Mass: 186.24812
Monoisotopic Mass: 186.12559444
SMILES and InChIs

SMILES:
CC[C@H](C)C(=O)OC(=O)[C@@H](C)CC
Canonical SMILES:
CC[C@@H](C(=O)OC(=O)[C@H](CC)C)C
InChI:
InChI=1S/C10H18O3/c1-5-7(3)9(11)13-10(12)8(4)6-2/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKey:
WRTPVONNQPWNRH-YUMQZZPRSA-N

Cite this record

CBID:149366 http://www.chembase.cn/molecule-149366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-methylbutanoyl (2S)-2-methylbutanoate
IUPAC Traditional name
(2S)-2-methylbutanoyl (2S)-2-methylbutanoate
Synonyms
(S)-(+)-2-Methylbutyric anhydride
(S)-(+)-2-甲基丁酸酐
CAS Number
84131-91-9
MDL Number
MFCD00075419
PubChem SID
24861587
162243533
PubChem CID
11052348

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
348562 external link Add to cart Please log in.
Data Source Data ID
PubChem 11052348 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.063662  LogD (pH = 7.4) 3.063662 
Log P 3.063662  Molar Refractivity 49.6868 cm3
Polarizability 19.997911 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
60 °C/0.2 mmHg(lit.) expand Show data source
Flash Point
194 °F expand Show data source
90 °C expand Show data source
Density
0.934 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.418(lit.) expand Show data source
Optical Rotation
[α]20/D +35°, neat expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-27-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Purity
95% expand Show data source
Linear Formula
[C2H5CH(CH3)CO]2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 348562 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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