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1173022-93-9 molecular structure
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2-methylbutyl acetate pentyl acetate

ChemBase ID: 151249
Molecular Formular: C14H28O4
Molecular Mass: 260.36972
Monoisotopic Mass: 260.19875938
SMILES and InChIs

SMILES:
CCCCCOC(=O)C.CCC(C)COC(=O)C
Canonical SMILES:
CCC(COC(=O)C)C.CCCCCOC(=O)C
InChI:
InChI=1S/2C7H14O2/c1-4-6(2)5-9-7(3)8;1-3-4-5-6-9-7(2)8/h6H,4-5H2,1-3H3;3-6H2,1-2H3
InChIKey:
LSUIXWQPOJYELL-UHFFFAOYSA-N

Cite this record

CBID:151249 http://www.chembase.cn/molecule-151249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylbutyl acetate pentyl acetate
IUPAC Traditional name
amyl acetate β-methylbutyl acetate
Synonyms
Pentyl acetate
Amyl acetate, mixture of isomers
乙酸戊酯
乙酸戊酯,异构体混合物
CAS Number
1173022-93-9
MDL Number
MFCD09039269
PubChem SID
162245405
24853635
PubChem CID
16211617

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
227471 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211617 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6910161  LogD (pH = 7.4) 1.6910161 
Log P 1.6910161  Molar Refractivity 35.8874 cm3
Polarizability 14.389824 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)
Flash Point
37 °C expand Show data source
98.6 °F expand Show data source
Density
0.876 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.402 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1104 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
10-36/37/38 expand Show data source
Safety Statements
16-26-36/37/39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1104 3/PG 3 expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C7H14O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 227471 external link
Packaging
1, 2.5 L in glass bottle
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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