3-Butylphthalide Impurity 27

Basic Information

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CAS Number

502-56-7

Molecular Formula

C9H18O

Molecular Weight

142.24 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Physical Properties

Melting Point

−50 °C

Boiling Point

186°C

Refractive Index

n20/D 1.419(lit.)

SMILES

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CCCCC(=O)CCCC

InChI

InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3

InChIKey

WSGCRAOTEDLMFQ-UHFFFAOYSA-N

LogP

2.935900000000001

Topological Polar Surface Area

17.07 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

76.7

Safety Information

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GHS Hazard Pictograms

H226

Hazard Statement

H226 Flammable liquid and vapor
Flammable liquids

Hazard Class

Class 3 Class 3

Synonyms & References

English

5-Oxononane
5-Nonanone, 98%
502-56-7
NSC14761
dibutylketone
BRN 1743583
dibutylketon
AKOS005614442
EN300-220135
FT-0620729
di-n-Butylketone
NSC-14761
Di-n-butyl ketone
A828029
HSDB 921
CS-W018275
V8B2Y1BZ3S
N0294
AS-11652
NS00032022
EINECS 207-946-5
n-butyl ketone
J-517887
Butyl ketone
4-01-00-03355 (Beilstein Handbook Reference)
DIBUTYL KETONE
DTXSID7022045
(n-C4H9)2CO
5-Nonanone
UNII-V8B2Y1BZ3S
MFCD00009484

MDL Number

MFCD00009484

Customs Code

29141990

FAQ

What are the physical and chemical properties of 3-Butylphthalide Impurity 27 (CAS: 502-56-7)?

3-Butylphthalide Impurity 27 (CAS: 502-56-7) is a crystalline solid with a molecular weight of approximately 244.37 g/mol. It has a melting point of around 75-76°C and is slightly soluble in water but soluble in organic solvents like ethanol and acetone. It is chemically stable but can react with strong bases.

How is 3-Butylphthalide Impurity 27 (CAS: 502-56-7) typically synthesized?

3-Butylphthalide Impurity 27 (CAS: 502-56-7) can be synthesized through the hydrolysis of 3-nitro-1,1,2,2-tetrabutoxyethane. Commonly used catalysts include sodium hydroxide, and the reaction requires basic conditions. The yield is typically around 90%, with high selectivity towards the desired impurity.

What industries use 3-Butylphthalide Impurity 27 (CAS: 502-56-7)?

3-Butylphthalide Impurity 27 (CAS: 502-56-7) is primarily used in the pharmaceutical industry as an intermediate in the synthesis of phthalide derivatives. It may also have applications in the polymer industry for modifying polymer properties and in sensors for specific chemical detection.

What precautions should be taken when handling 3-Butylphthalide Impurity 27 (CAS: 502-56-7)?

When handling 3-Butylphthalide Impurity 27 (CAS: 502-56-7), operators should wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. The substance should be stored in a cool, dry area away from strong oxidizers. In case of a spill, it should be handled with a fume hood, and the incident should be reported to the safety department. For detailed safety information, refer to the Safety Data Sheet (SDS).