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66576-71-4 molecular structure
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propan-2-yl 2-methylbutanoate

ChemBase ID: 149021
Molecular Formular: C8H16O2
Molecular Mass: 144.21144
Monoisotopic Mass: 144.11502975
SMILES and InChIs

SMILES:
CCC(C)C(=O)OC(C)C
Canonical SMILES:
CCC(C(=O)OC(C)C)C
InChI:
InChI=1S/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3
InChIKey:
DIRDKDDFAMNBNY-UHFFFAOYSA-N

Cite this record

CBID:149021 http://www.chembase.cn/molecule-149021.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl 2-methylbutanoate
IUPAC Traditional name
isopropyl 2-methylbutanoate
Synonyms
Isopropyl 2-methylbutyrate
2-甲基丁酸异丙酯
CAS Number
66576-71-4
EC Number
266-411-4
MDL Number
MFCD00085203
PubChem SID
24901848
162243190
PubChem CID
522214
FEMA ID
3699
Flavis Number
9.547

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W369918 external link Add to cart Please log in.
Data Source Data ID
PubChem 522214 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.384022  LogD (pH = 7.4) 2.384022 
Log P 2.384022  Molar Refractivity 40.3826 cm3
Polarizability 16.228813 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
140-144 °C/727 mmHg(lit.) expand Show data source
Flash Point
32 °C expand Show data source
89.6 °F expand Show data source
Density
0.851 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.397(lit.) expand Show data source
Organoleptic
oily; pineapple; sweet; ethereal; green expand Show data source
UN Number
3272 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3272 3/PG 3 expand Show data source
Purity
≥98% expand Show data source
Grade
Kosher expand Show data source
NI expand Show data source
Linear Formula
C2H5CH(CH3)CO2CH(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W369918 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in steel drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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