W503908

Sigma-Aldrich

2-Methyl-3-buten-2-ol

≥98%

Synonym(s):
1,1-Dimethylallyl alcohol, 3-Hydroxy-3-methyl-1-butene
Linear Formula:
CH2=CHC(CH3)2OH
CAS Number:
Molecular Weight:
86.13
Beilstein/REAXYS Number:
1698263
EC Number:
Council of Europe no.:
4162
MDL number:
PubChem Substance ID:
Flavis number:
2.123
NACRES:
NA.21

Quality Level

biological source

synthetic

grade

Kosher

vapor pressure

51 mmHg ( 25 °C)

assay

≥98%

refractive index

n20/D 1.416 (lit.)

bp

98-99 °C (lit.)

density

0.824 g/mL at 25 °C (lit.)

Documentation

see Safety & Documentation for available documents

Featured Industry

Flavors and Fragrances

Organoleptic

oily; earthy; herbaceous

food allergen

no known allergens

SMILES string

CC(C)(O)C=C

InChI

1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3

InChI key

HNVRRHSXBLFLIG-UHFFFAOYSA-N

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General description

2-Methyl-3-buten-2-ol is the predominant oxygenated volatile organic compound (OVOC) produced by the pine species such as ponderosa pine. It makes a significant contribution to the reactive carbon in the atmosphere of forests dominated by pine species.

Packaging

4, 8 kg in steel drum
1 kg in glass bottle

Other Notes

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Canopy fluxes of 2?methyl?3?buten?2?ol over a ponderosa pine forest by relaxed eddy accumulation: Field data and model comparison.
Baker B, et al.
Journal of Geophysical Research: Atmospheres, 104(D21), 26107-26114 (1999)
Emission of 2?methyl?3?buten?2?ol by pines: A potentially large natural source of reactive carbon to the atmosphere.
Harley P, et al.
Journal of Geophysical Research: Atmospheres, 103(D19), 25479-25486 (1998)
Theodore S Dibble et al.
Physical chemistry chemical physics : PCCP, 8(4), 456-463 (2006-02-17)
Quantum mechanical calculations were used to determine the structure and energetics of peroxy radicals (P1 and P2) and alkoxy radicals (A1-A3) formed in the atmospheric degradation of 2-methyl-3-buten-2-ol. At the level of theory employed (B3LYP/6-31G(d,p)) low energy conformers were identified...
Ze Liu et al.
Physical chemistry chemical physics : PCCP, 13(6), 2069-2075 (2011-01-05)
Multiphase acid-catalyzed oxidation with hydrogen peroxide (H(2)O(2)) has been suggested recently to be a potential route to SOA formation from isoprene and its gas-phase oxidation products, the kinetics and chemical mechanism of this process have not been well-known yet. In...
Arthur W H Chan et al.
Environmental science & technology, 43(13), 4647-4652 (2009-08-14)
2-Methyl-3-buten-2-ol (MBO) is an important biogenic hydrocarbon emitted in large quantities by pine forests. Atmospheric photooxidation of MBO is known to lead to oxygenated compounds, such as glycolaldehyde, which is the precursor to glyoxal. Recent studies have shown that the...

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