3,3-Dimethylbutane-1,2-diol

HCID 101077

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Basic information

CAS: 59562-82-2
Standard SMILES: CC(C)(C)C(O)CO
InChIKey: YVHAOWGRHCPODY-UHFFFAOYSA-N
Molecular formula: C6H14O2
Average molar mass: 118.17 g/mol
Monoisotopic mass: 118.09937969

Names & identifiers

Preferred name: 3,3-Dimethylbutane-1,2-diol
IUPAC: 3,3-dimethylbutane-1,2-diol
English name: 3,3-DIMETHYL-1,2-BUTANEDIOL
Molecular formula: C6H14O2
Molecular weight: 118.17

Names & synonyms

3,3-Dimethyl-1,2-butanediol59562-82-23,3-Dimethylbutane-1,2-diol1,2-Butanediol, 3,3-dimethyl-EINECS 261-805-2DTXSID50974969RefChem:485556DTXCID801402384261-805-2InChI=1/C6H14O2/c1-6(2,3)5(8)4-7/h5,7-8H,4H2,1-3H(s)-3,3-dimethylbutane-1,2-diolSCHEMBL45562

Show more names

3,3-dimetylbutan-1,2-diol1-tert-Butyl-1,2-ethanediol3,3-DIMETHYL-1,2-BUTANEDIOL 88%3,3-Dimethyl-1,2-butanediol,88%3,3-Dimethyl-1,2-butanediol, GC 85%3,3-DIMETHYL-1,2-BUTANEDIOL: TECH., 90%3,3-DIMETHYL-1,2-BUTANEDIOL, TECH., 85+%

3,3-dimethyl 1,2-butanediolSCHEMBL2884611SCHEMBL2951510rac-3,3-Dimethyl-1,2-butanediolMFCD00010735AKOS015916591FD05453DA-04567

Database identifiers

CAS: 59562-82-2
PubChem CID: 101077
DTXSID: DTXSID50974969
EC Number: 261-805-2
Nikkaji: J236.671A

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 63

Physicochemical properties

Melting point: 37 · 37-39 °C (lit.)
Boiling point: 201 · 201-202°C
Density: 0.9843 · 0.9843 (rough estimate)
refractive index: 1.4412 · 1.4412 (estimate)
Flash point: 98 °C · 98 °C
form: solid
pka: 14.49 · 14.49±0.20(Predicted)
Sensitive: Hygroscopic
BRN: 1732476 · 1732476
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29053995 · 29053995