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1653-16-3 molecular structure
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3-(iodomethyl)heptane

ChemBase ID: 146951
Molecular Formular: C8H17I
Molecular Mass: 240.12505
Monoisotopic Mass: 240.03749854
SMILES and InChIs

SMILES:
CCCCC(CC)CI
Canonical SMILES:
CCCCC(CI)CC
InChI:
InChI=1S/C8H17I/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3
InChIKey:
WNPGSEJRPYSCDQ-UHFFFAOYSA-N

Cite this record

CBID:146951 http://www.chembase.cn/molecule-146951.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(iodomethyl)heptane
IUPAC Traditional name
3-(iodomethyl)heptane
Synonyms
2-Ethyl-1-iodohexane
2-Ethylhexyl iodide
2-乙基-1-碘己烷
2-乙基碘己烷
CAS Number
1653-16-3
EC Number
216-720-5
MDL Number
MFCD00039407
PubChem SID
162241143
24868117
PubChem CID
102664

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
444359 external link Add to cart Please log in.
Data Source Data ID
PubChem 102664 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4743657  LogD (pH = 7.4) 4.4743657 
Log P 4.4743657  Molar Refractivity 51.6927 cm3
Polarizability 20.367027 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
90 °C/18 mmHg(lit.) expand Show data source
Flash Point
174.2 °F expand Show data source
79 °C expand Show data source
Density
1.337 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.491(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3(CH2)3CH(C2H5)CH2I expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 444359 external link
Packaging
10, 50 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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