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108-12-3 molecular structure
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3-methylbutanoyl chloride

ChemBase ID: 123383
Molecular Formular: C5H9ClO
Molecular Mass: 120.57736
Monoisotopic Mass: 120.03419259
SMILES and InChIs

SMILES:
C(=O)(CC(C)C)Cl
Canonical SMILES:
CC(CC(=O)Cl)C
InChI:
InChI=1S/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3
InChIKey:
ISULZYQDGYXDFW-UHFFFAOYSA-N

Cite this record

CBID:123383 http://www.chembase.cn/molecule-123383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbutanoyl chloride
IUPAC Traditional name
butanoyl chloride, 3-methyl-
Synonyms
3-methylbutanoyl chloride
Isopentanoyl chloride
3-Methylbutyryl chloride
Isovaleryl chloride
3-甲基丁酰氯
异戊酰氯
CAS Number
108-12-3
EC Number
203-552-0
203-552-2
MDL Number
MFCD00000738
Beilstein Number
741910
Merck Index
145232
PubChem SID
162217736
24849677
PubChem CID
66054

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66054 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7421075  LogD (pH = 7.4) 1.7421075 
Log P 1.7421075  Molar Refractivity 30.2787 cm3
Polarizability 11.898783 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)
Boiling Point
115-117 °C(lit.) expand Show data source
115-117°C expand Show data source
Flash Point
27°C(80°F) expand Show data source
31 °C expand Show data source
87.8 °F expand Show data source
Density
0.989 expand Show data source
0.989 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4160 expand Show data source
n20/D 1.416(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2502 expand Show data source
UN2920 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
10-20-34-37 expand Show data source
10-34 expand Show data source
Safety Statements
20-23-26-36/37/39-45 expand Show data source
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
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H314-H331 expand Show data source
H314-H318-H226 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2502 8/PG 2 expand Show data source
Purity
98% expand Show data source
Linear Formula
(CH3)2CHCH2COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 157422 external link
Packaging
25, 100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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