3,3-Dimethyl-1,2-butanediol

CAT: 0926-FD05453Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-FD05453Size:5 g

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CAS Number

59562-82-2

MDL Number

MFCD00010735

Smiles

CC (C) (C) C (CO) O

Molecular Formula

C6H14O2

Molecular Weight

118.17 g/mol

Controlled

Chemical Information

3,3-Dimethylbutane-1,2-diol

CAS Number	59562-82-2
PubChem CID	101077
IUPAC Name	3,3-dimethylbutane-1,2-diol
Molecular Formula	C6H14O2
Molecular Weight	118.17
XLogP	0.6
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	8
Formal Charge	0
Complexity	63

SMILES

CC(C)(C)C(CO)O

InChI

InChI=1S/C6H14O2/c1-6(2,3)5(8)4-7/h5,7-8H,4H2,1-3H3

InChIKey

YVHAOWGRHCPODY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 59562-82-2

CID: 101077

Formula: C6H14O2

MW: 118.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	118.17
XLogP3	0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	118.099379685
Monoisotopic Mass	118.099379685
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	63.4
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
sc-276431	3,3-Dimethyl-1,2-butanediol
TRC-D354895-2.5G	2,3-Dimethyl-1,3-butanediol
010280	(2S) -2,3-Dimethyl-1,3-butanediol
TRC-B806978-2.5G	(R)-1,3-Butanediol, 2,3-dimethyl
MBS6046687-01	(2S)-2,3-Dimethyl-1,3-butanediol
TRC-D468002-5G	(2S)-2,3-(Dimethyl-d6)-1,3-butanediol
TRC-H347605-1G	2,3-Dimethyl-1-(4-methylbenzenesulfonate)-1,3-butanediol
AR-B07497-01	Tris (2,3-dimethyl-2,3-butanediol) Diborate
TRC-D495422-5G	(R)-2,3-(Dimethyl-d6)-1-(4-methylbenzenesulfonate)-1,3-butanediol
419570-01	2,3-Butanediol