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15848-22-3 molecular structure
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5-bromopentyl acetate

ChemBase ID: 107892
Molecular Formular: C7H13BrO2
Molecular Mass: 209.08092
Monoisotopic Mass: 208.00989166
SMILES and InChIs

SMILES:
CC(=O)OCCCCCBr
Canonical SMILES:
BrCCCCCOC(=O)C
InChI:
InChI=1S/C7H13BrO2/c1-7(9)10-6-4-2-3-5-8/h2-6H2,1H3
InChIKey:
JIHJLQWUVZUKCH-UHFFFAOYSA-N

Cite this record

CBID:107892 http://www.chembase.cn/molecule-107892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromopentyl acetate
IUPAC Traditional name
5-bromopentyl acetate
Synonyms
5-Bromopentyl acetate
5-BROMO-n-AMYL ACETATE
Acetic acid 5-bromopentyl ester
5-Bromoamyl acetate
5-溴戊基乙酸酯
乙酸5-溴戊醇酯
CAS Number
15848-22-3
EC Number
239-961-8
MDL Number
MFCD00039204
Beilstein Number
1752109
PubChem SID
24864195
162088807
PubChem CID
85140

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 85140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7944245  LogD (pH = 7.4) 1.7944245 
Log P 1.7944245  Molar Refractivity 43.8506 cm3
Polarizability 17.213797 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
109-110 °C/15 mmHg(lit.) expand Show data source
109-110°C/15mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.255 expand Show data source
1.255 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4620 expand Show data source
n20/D 1.462(lit.) expand Show data source
MSDS Link
Download expand Show data source
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
96% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CO2(CH2)5Br expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05205354 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 387843 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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