3,4,5-Trimethylhexanoic acid

CAT: 0926-ZJB00783-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-ZJB00783-01Size:50 mg

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CAS Number

874007-83-7

MDL Number

MFCD31718496

Smiles

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

Molecular Formula

C9H18O2

Molecular Weight

158.2 g/mol

Controlled

Chemical Information

3,4,5-Trimethylhexanoic acid

CAS Number	874007-83-7
PubChem CID	59918496
IUPAC Name	3,4,5-trimethylhexanoic acid
Molecular Formula	C9H18O2
Molecular Weight	158.24
XLogP	2.6
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	130

SMILES

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

InChI

InChI=1S/C9H18O2/c1-6(2)8(4)7(3)5-9(10)11/h6-8H,5H2,1-4H3,(H,10,11)

InChIKey

DZPKANIFTIMQQY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 874007-83-7

CID: 59918496

Formula: C9H18O2

MW: 158.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	158.24
XLogP3	2.6
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	130
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
ZJB00773-01	3,4,4-Trimethylhexanoic acid
DCA70545-01	2,5,5-Trimethylhexanoic acid
DXC59637-01	2-Amino-2,5,5-trimethylhexanoic acid hydrochloride
FT71112-01	3,4,5-Triacetoxybenzoic acid
FT71099-01	3,4,5-Triethoxybenzoic acid
FT31982	3,4,5-Trichlorobenzoic acid
FT29141-01	3,4,5-Trimethoxyphenylacetic acid
FT28525-01	3,4,5-Trimethoxybenzoic acid
FT71389-01	3,4,5-Trimethoxycinnamic acid
FT64220-01	3,4,5-Trifluorobenzoic 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
HY-N8628	3,4,5-Triiodobenzoic acid
HY-Y0084-01	3,4,5-Trimethoxybenzoic acid
HY-N6588-01	3,4,5-Tricaffeoylquinic acid
HY-W009713-01	3,4,5-Trimethoxyphenylacetic acid
T2983	3,4,5-Trimethoxycinnamic acid
sc-238671	3,4,5-Trimethoxyphenylboronic acid