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Merck
CN

W503908

2-Methyl-3-buten-2-ol

≥98%

Synonym(s):

1,1-Dimethylallyl alcohol, 3-Hydroxy-3-methyl-1-butene

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About This Item

Linear Formula:
CH2=CHC(CH3)2OH
CAS Number:
115-18-4
Molecular Weight:
86.13
Beilstein:
1698263
EC Number:
204-068-4
Council of Europe no.:
4162
MDL number:
MFCD00004470
UNSPSC Code:
12164502
PubChem Substance ID:
24902015
Flavis number:
2.123
NACRES:
NA.21

Key Documents

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biological source

synthetic

Quality Level

400

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.)

application(s)

flavors and fragrances

Documentation

see Safety & Documentation for available documents

food allergen

no known allergens

Organoleptic

oily; herbaceous; earthy

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.

Pictograms

FlameExclamation mark
GHS02,GHS07

Signal Word

Danger

Hazard Statements

H225,H302,H315,H319

Hazard Classifications

Acute Tox. 4 Oral - Eye Irrit. 2 - Flam. Liq. 2 - Skin Irrit. 2

Storage Class Code

3 - Flammable liquids

WGK

WGK 1

Flash Point(F)

51.8 °F - closed cup

Flash Point(C)

11 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
STBJ2440
STBJ0907
STBH6194
STBH8704
STBH4162

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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)
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)
Dennis W Gray et al.
The Journal of biological chemistry, 286(23), 20582-20590 (2011-04-21)
2-Methyl-3-buten-2-ol (MBO) is a five-carbon alcohol produced and emitted in large quantities by many species of pine native to western North America. MBO is structurally and biosynthetically related to isoprene and can have an important impact on regional atmospheric chemistry.
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
D McGinty et al.
Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association, 48 Suppl 3, S97-100 (2010-02-10)
A toxicologic and dermatologic review of 2-methyl-3-buten-2-ol when used as a fragrance ingredient is presented.
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