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36727-29-4,MFCD00044028
Catalog No.:AA003IGU
36727-29-4 | 3,5,5-Trimethylhexanoyl chloride
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25g
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Technical Information
Catalog Number:
AA003IGU
Chemical Name:
3,5,5-Trimethylhexanoyl chloride
CAS Number:
36727-29-4
Molecular Formula:
C9H17ClO
Molecular Weight:
176.6837
MDL Number:
MFCD00044028
IUPAC Name:
3,5,5-trimethylhexanoyl chloride
InChI:
InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3
InChI Key:
GEKPNPPFAYJZRD-UHFFFAOYSA-N
SMILES:
CC(CC(C)(C)C)CC(=O)Cl
EC Number:
253-168-4
Properties
Computed Properties
 
Complexity:
135  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.097g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.684g/mol
Monoisotopic Mass:
176.097g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8  

Synonyms
 
3,5,5-Trimethylhexanoyl chloride 
36727-29-4 
ACMC-1AETZ 
EC 253-168-4 
AC1L4QD1 
AC1Q3G9K 
DSSTox_CID_29140 
DSSTox_RID_83359 
DSSTox_GSID_49284 
SCHEMBL82660 
CHEMBL3188000 
DTXSID0049284 
Isononanoic acid chloride 
CTK4H7039 
3,5,5-trimethyl hexanoyl chloride 
Tox21_202827 
3,5,5,-trimethyl hexanoyl chloride 
ANW-28472 
BBL011457 
MFCD00044028 
SBB061670 
STL146569 
3,5,5-trimethyl-1-hexanoyl chloride 
Hexanoyl chloride, 3,5,5-trimethyl- 
AKOS000120954 
MCULE-1318704435 
3,5,5-Trimethylhexanoyl chloride, 98% 
NCGC00260373-01 
LS-75507 
R845 
CAS-36727-29-4 
DB-048990 
TC-117217 
FT-0614416 
3,5,5-Trimethylhexanoylchloride 
ST51047663 
A823346 
W-109218 
Isononanoyl chloride 
UNII-Z2J193VP5M 
C9-H17-Cl-O 
Z2J193VP5M 
AR-1E9382 
AR-1E9383 
CID161929 
EINECS 253-168-4 
T0951 
4138-26-5 
41386-02-1 
GEKPNPPFAYJZRD-UHFFFAOYSA-N 
Hexanoylchloride,3,5,5-trimethyl- 
Hexanoyl chloride,3,5,5-trimethyl- 
isononanoylchloride 
Literature
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