3,4,4-Trimethylhexanoic acid

CAT: 0926-ZJB00773-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-ZJB00773-01Size:50 mg

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CAS Number

874007-73-5

MDL Number

MFCD31718415

Smiles

CCC (C) (C) C (C) CC (=O) O

Molecular Formula

C9H18O2

Molecular Weight

158.2 g/mol

Controlled

Chemical Information

3,4,4-Trimethylhexanoic acid

CAS Number	874007-73-5
PubChem CID	22598253
IUPAC Name	3,4,4-trimethylhexanoic acid
Molecular Formula	C9H18O2
Molecular Weight	158.24
XLogP	2.8
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	11
Formal Charge	0
Complexity	138

SMILES

CCC(C)(C)C(C)CC(=O)O

InChI

InChI=1S/C9H18O2/c1-5-9(3,4)7(2)6-8(10)11/h7H,5-6H2,1-4H3,(H,10,11)

InChIKey

WIXZIVKKZIBQKF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 874007-73-5

CID: 22598253

Formula: C9H18O2

MW: 158.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	158.24
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	158.130679813
Monoisotopic Mass	158.130679813
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	138
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
ZJB00783-01	3,4,5-Trimethylhexanoic acid
DCA70545-01	2,5,5-Trimethylhexanoic acid
DXC59637-01	2-Amino-2,5,5-trimethylhexanoic acid hydrochloride
PRB93983-01	3,3,4,4-Tetrafluorobutanoic acid
ADA17771-01	3,4,4-Trimethylpentanoic acid
ZFD43038-01	4,4-Difluoro-3,3-dimethylpentanoic acid
LAC91412-01	4- (3,4-Dichlorophenyl) -3-fluorobenzoic acid
SAD39717-01	4,4-Difluoro-3,3-dimethylbutanoic acid
PTB30325-01	4- (4-Chlorophenyl) -3,3-dimethylbutanoic acid
FD45769-01	4,4' -Dihydroxy-3,3'-biphenyldicarboxylic acid

Catalog	Name
sc-266982	3,5,5-Trimethylhexanoic acid
PC3548	Perfluoro (3,5,5-trimethylhexanoic) acid
P270415	Perfluoro-3,5,5-trimethylhexanoic Acid
462229-01	Perfluoro-3,5,5-trimethylhexanoic Acid discontinued
PC48457	3,3,4,4,4-Pentafluorobutanoic acid
B03620	3,3',4,4'-Benzophenonetetracarboxylic acid
22803-05-0	3,3',4,4'-Biphenyltetracarboxylic acid
TRC-B692246-10MG	Butyric-3,3,4,4,4-d5 Acid
OR1045217-01	4- (3,4-Dichlorophenyl) -4-oxobutanoic acid
TRC-B433173-50MG	4-(3,4-Dipropoxyphenyl)-4-oxobutanoic Acid