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3302-10-1,MFCD00020507
Catalog No.:AA003IGT
3302-10-1 | 3,5,5-Trimethylhexanoic acid
Pack Size
Purity
Availability
Price(USD)
Quantity
  
5g
98%
in stock  
$15.00   $10.00
- +
25g
98%
in stock  
$22.00   $15.00
- +
100g
98%
in stock  
$58.00   $40.00
- +
500g
98%
in stock  
$215.00   $150.00
  • Technical Information
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  • Technical Information
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Technical Information
Catalog Number:
AA003IGT
Chemical Name:
3,5,5-Trimethylhexanoic acid
CAS Number:
3302-10-1
Molecular Formula:
C9H18O2
Molecular Weight:
158.2380
MDL Number:
MFCD00020507
IUPAC Name:
3,5,5-trimethylhexanoic acid
InChI:
InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)
InChI Key:
OILUAKBAMVLXGF-UHFFFAOYSA-N
SMILES:
CC(CC(C)(C)C)CC(=O)O
EC Number:
221-975-0
UNII:
AW943Q219O
NSC Number:
52185
Properties
Computed Properties
 
Complexity:
133  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.131g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
158.241g/mol
Monoisotopic Mass:
158.131g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  

Synonyms
 
3,5,5-Trimethylhexanoic acid 
3302-10-1 
512-34-5 
NSC52185 
ACMC-1ASSI 
DSSTox_CID_9254 
3,5-Trimethylhexanoic acid 
AC1L3L3P 
AC1Q1QY3 
AC1Q5V9P 
DSSTox_RID_78735 
DSSTox_GSID_29254 
Hexanoic acid, 3,5,5-trimethyl- 
SCHEMBL143938 
3,5,5 trimethylhexanoic acid 
Hexanoic acid,5,5-trimethyl- 
CHEMBL3182142 
DTXSID6029254 
CTK3I9713 
Hexanoic acid,3,5,5-trimethyl- 
Tox21_200081 
ANW-13817 
LMFA01020153 
3,5,5-trimethyl-hexanoic acid 
NSC-52185 
SBB005782 
AKOS009100463 
MCULE-6835808948 
TRA0068227 
3,5,5-Trimethylhexanoic acid; >95% 
NCGC00248517-01 
NCGC00257635-01 
AN-18956 
CAS-3302-10-1 
3,5,5-Trimethylhexanoicacid 
DB-068739 
LS-166722 
TC-102562 
CS-0077120 
FT-0614415 
EC 221-975-0 
I04-1620 
InChI=1/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11 
ISONONANOIC ACID 
UNII-AW943Q219O 
OILUAKBAMVLXGF-UHFFFAOYSA-N 
AW943Q219O 
CID90960 
AR-1E9380 
FA(9:0) 
T0630 
26896-18-4 
3406-02-8 
EINECS 221-975-0 
MFCD00020507 
NSC 52185 
AI3-22275 
Literature
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