3,4-Diethylhexane-3,4-diol

CAT: 0127-OR96074-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR96074-01Size:1 g

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CAS Number

6931-71-1

MDL Number

MFCD01723418

Purity

95%

Smiles

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

Storage Conditions

Store at 2-8°C

Chemical Information

3,4-Hexanediol, 3,4-diethyl-

CAS Number	6931-71-1
PubChem CID	23358
IUPAC Name	3,4-diethylhexane-3,4-diol
Molecular Formula	C10H22O2
Molecular Weight	174.28
XLogP	2.2
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	12
Formal Charge	0
Complexity	108

SMILES

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

InChI

InChI=1S/C10H22O2/c1-5-9(11,6-2)10(12,7-3)8-4/h11-12H,5-8H2,1-4H3

InChIKey

HDXDBVSPBNTNNA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6931-71-1

CID: 23358

Formula: C10H22O2

MW: 174.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	174.28
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	174.161979940
Monoisotopic Mass	174.161979940
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	108
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1077343	3,4-Diethylhexane
OR1001284-01	(3,4-Diethylhexane-3,4-diyl) dibenzene
PC1005099-01	3,3-Difluoropiperidine-4,4-diol hydrochloride
PC103847-01	1-Benzyl-3,3-difluoropiperidine-4,4-diol
OR1071297-01	Pyrrolidine-3,4-diol hydrochloride
OR1003216-01	3-Bromoquinoline-2,4-diol
OR13715-01	3-Nitropyridine-2,4-diol
OR72389-01	4-Nitrobenzene-1,3-diol
OR1064082-01	5-Chloropyridine-3,4-diol
OR1004270-01	3-Aminopyridine-2,4-diol

Catalog	Name
FD183754	3,4-Diethylhexane-3,4-diol
sc-487566	3,4-Diethylhexane
AQ A1 0026-01	3,4-dimethylhexane-3,4-diol
AP KR 0411-01	3,4-diphenylhexane-3,4-diol
NWC04401-01	3,3-difluoropiperidine-4,4-diol hcl
TBZ30034	4'-O-Acetyl-3',4'-deoxypsorospermin-3',4'-diol
263348-01	1-Butene-3,4-diol
505008	4-ANDROSTEN-3α, 17β-DIOL
503978	4-PREGNEN-3β, 20β-DIOL
167324	Δ4-Pregnene-3,20-diol