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51116-72-4 molecular structure
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3-methylpentanoyl chloride

ChemBase ID: 297491
Molecular Formular: C6H11ClO
Molecular Mass: 134.60394
Monoisotopic Mass: 134.04984265
SMILES and InChIs

SMILES:
CCC(C)CC(=O)Cl
Canonical SMILES:
CC(CC)CC(=O)Cl
InChI:
InChI=1S/C6H11ClO/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3
InChIKey:
OGMHLZVDKIJTMN-UHFFFAOYSA-N

Cite this record

CBID:297491 http://www.chembase.cn/molecule-297491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylpentanoyl chloride
IUPAC Traditional name
3-methylpentanoyl chloride
Synonyms
3-Methylpentanoyl chloride
3-Methylvaleryl chloride
3-甲基戊酰氯
CAS Number
51116-72-4
MDL Number
MFCD00039315
PubChem SID
180683022
PubChem CID
12648279

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 12648279 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1866763  LogD (pH = 7.4) 2.1866763 
Log P 2.1866763  Molar Refractivity 34.8797 cm3
Polarizability 13.72853 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.4260 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN2920 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
10-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS Hazard statements
H314-H318-H226 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P309-P310 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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