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617-78-7 molecular structure
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3-ethylpentane

ChemBase ID: 125377
Molecular Formular: C7H16
Molecular Mass: 100.20194
Monoisotopic Mass: 100.12520051
SMILES and InChIs

SMILES:
CCC(CC)CC
Canonical SMILES:
CCC(CC)CC
InChI:
InChI=1S/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3
InChIKey:
AORMDLNPRGXHHL-UHFFFAOYSA-N

Cite this record

CBID:125377 http://www.chembase.cn/molecule-125377.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethylpentane
IUPAC Traditional name
3-ethylpentane
Synonyms
3-Ethylpentane
CAS Number
617-78-7
EC Number
210-529-0
PubChem SID
162219727
PubChem CID
12048
Chemspider ID
11551
Wikipedia Title
3-Ethylpentane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.418157  LogD (pH = 7.4) 3.418157 
Log P 3.418157  Molar Refractivity 33.9568 cm3
Polarizability 13.67605 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
Colourless liquid expand Show data source
Melting Point
-118.95 - -118.55°C (154.2 - 154.6 K) expand Show data source
Boiling Point
93.25 - 93.65°C (366.4 - 366.8 K) expand Show data source
Density
693.77 mg mL-1 expand Show data source
Henry Constant
3.9 nmol Pa-1 kg-1 expand Show data source
Odor
Odourless expand Show data source
Heat Capacity
219.58 J K-1 mol-1 expand Show data source
Std enthalpy of combustion
-4.8174–-4.8152 MJ mol-1 expand Show data source
Std enthalpy of formation
-226.2–-223.8 kJ mol-1 expand Show data source
Std molar entropy
314.55 J K-1 mol-1 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
Risk Statements
R11, R38, R65, R67, R50/53 expand Show data source
Safety Statements
S2, S16, S29, S33, space expand Show data source
EU Index
601-008-00-2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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