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20395-28-2 molecular structure
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5-chloropentyl acetate

ChemBase ID: 80430
Molecular Formular: C7H13ClO2
Molecular Mass: 164.62992
Monoisotopic Mass: 164.06040734
SMILES and InChIs

SMILES:
O=C(OCCCCCCl)C
Canonical SMILES:
ClCCCCCOC(=O)C
InChI:
InChI=1S/C7H13ClO2/c1-7(9)10-6-4-2-3-5-8/h2-6H2,1H3
InChIKey:
ZCYVIAZIVJNAMO-UHFFFAOYSA-N

Cite this record

CBID:80430 http://www.chembase.cn/molecule-80430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloropentyl acetate
IUPAC Traditional name
5-chloropentyl acetate
Synonyms
5-chloropentyl acetate
5-Chloropentyl acetate
1-Acetoxy-5-chloropentane
5-氯乙酸戊酯
乙酸 5-氯戊酯
CAS Number
20395-28-2
EC Number
243-784-1
MDL Number
MFCD00013696
Beilstein Number
1752107
PubChem SID
24864197
162067550
PubChem CID
88521

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 88521 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6089293  LogD (pH = 7.4) 1.6089293 
Log P 1.6089293  Molar Refractivity 40.8671 cm3
Polarizability 16.255007 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
96-98 °C/11 mmHg(lit.) expand Show data source
96-98°C/11mm expand Show data source
Flash Point
206.6 °F expand Show data source
97 °C expand Show data source
97°C(206°F) expand Show data source
Density
1.061 expand Show data source
1.061 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4380 expand Show data source
n20/D 1.438(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3COO(CH2)5Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 387878 external link
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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