3,3-dimethyl-2-butanol
pinacolyl alcohol
Identification
| Name | 3,3-dimethyl-2-butanol |
| IUPAC | 3,3-dimethylbutan-2-ol |
| CAS Number | 464-07-3 |
| EINECS | 207-347-9 |
| FDA UNII | 5BV6T1107J |
| Molecular Formula | C6 H14 O |
| Molecular Weight | 102.17678000 |
| MDL Number | MFCD00004522 |
| Nikkaji Number | J5.883A |
| Beilstein | 1718948 |
| XlogP3 | 1.50 (est) |
Regulatory
| DG SANTE Food Flavourings | 02.142 3,3-dimethylbutan-2-ol |
Physical Properties
| Appearance | colorless clear liquid (est) |
| Assay | 95.00 to 100.00 |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 0.81400 to 0.82000 @ 25.00 °C. |
| Pounds per Gallon - (est). | 6.773 to 6.823 |
| Refractive Index | 1.41000 to 1.41600 @ 20.00 °C. |
| Melting Point | 4.00 to 5.00 °C. @ 760.00 mm Hg |
| Boiling Point | 119.00 to 121.00 °C. @ 760.00 mm Hg |
| Vapor Pressure | 8.470000 mmHg @ 25.00 °C. (est) |
| Vapor Density | 3.52 ( Air = 1 ) |
| Flash Point | 84.00 °F. TCC ( 28.89 °C. ) |
| logP (o/w) | 1.480 |
| Soluble in | alcohol |
| Insoluble in | water |
No sensory data available
Safety Information
| Preferred SDS | View |
| European information | Most important hazard(s): |
| Oral/Parenteral Toxicity | Not determined |
| Dermal Toxicity | Not determined |
| Inhalation Toxicity | inhalation-rat LCLo 3600 ppm/2.3H |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| Category | flavoring agents |
| Recommendation for 3,3-dimethyl-2-butanol usage levels up to | not for fragrance use. |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | 0.24 (μg/capita/day) |
| Modified Theoretical Added Maximum Daily Intake (mTAMDI) | 3900 (μg/person/day) |
| Threshold of Concern | 1800 (μg/person/day) |
| Structure Class | I |
| Dairy products, excluding products of category 02.0 (01.0) | 7.00000 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0) | 5.00000 |
| Edible ices, including sherbet and sorbet (03.0) | 10.00000 |
| Processed fruit (04.1) | 7.00000 |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) | - |
| Confectionery (05.0) | 10.00000 |
| Chewing gum (05.3) | - |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) | 5.00000 |
| Bakery wares (07.0) | 10.00000 |
| Meat and meat products, including poultry and game (08.0) | 2.00000 |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) | 2.00000 |
| Eggs and egg products (10.0) | - |
| Sweeteners, including honey (11.0) | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0) | 5.00000 |
| Foodstuffs intended for particular nutritional uses (13.0) | 10.00000 |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1) | 5.00000 |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) | 10.00000 |
| Ready-to-eat savouries (15.0) | 20.00000 |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) | 5.00000 |
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Potential Uses
Natural Occurrence
Synonyms
2-
butanol, 3,3-dimethyl-
2-
butanol, 3,3-dimethyl-, (±)-
tert-
butyl methyl carbinol
3,3-
dimethyl butan-2-ol
3,3-
dimethyl-2-butan-1-ol
2,2-
dimethyl-3-butanol
3,3-
dimethylbutan-2-ol
3,3-
dimethylbutane-2-ol
pinacoline alcohol
pinacolyl alcohol
PubMed:
Derivatization of pinacolyl alcohol with phenyldimethylchlorosilane for enhanced detection by gas chromatography-mass spectrometry.
PubMed:
Premicellar interaction of PEO-PPO-PEO triblock copolymers with partially hydrophobic alcohols: NMR study.
PubMed:
A novel gaseous pinacolyl alcohol sensor utilizing cataluminescence on alumina nanowires prepared by supercritical fluid drying.
PubMed:
Analysis of the mechanism of asymmetric amplification by chiral auxiliary trans-1,2-diaminocyclohexane bistriflamide.
PubMed:
Dynamics-driven reaction pathway in an intramolecular rearrangement.
PubMed:
Substrate entropy in enzyme enantioselectivity: an experimental and molecular modeling study of a lipase.
PubMed:
Enantioselectivity in Candida antarctica lipase B: a molecular dynamics study.
PubMed:
Small molecular products of dealkylation in soman-inhibited electric eel acetylcholinesterase.
PubMed:
Molecular modeling of the enantioselectivity in lipase-catalyzed transesterification reactions.
PubMed:
Enhancement of hepatic microsomal esterase activity following soman pretreatment in guinea pigs.
PubMed:
Automated analysis of rabbit sperm motility and the effect of chemicals on sperm motion parameters.
PubMed:
[Diastereospecific synthesis of antifungal threo-BAY 19139].
PubMed:
Acute inhalation toxicity of 3,3-dimethyl-2-butanol in Sprague-Dawley rats.
PubMed:
A 13-week vapor inhalation study of 3,3-dimethyl-2-butanol in Sprague-Dawley rats.
PubMed:
Isolation, in vitro activity, and acute toxicity in mice of the four stereoisomers of soman.
PubMed:
In vitro activities of two new antifungal azoles.
PubMed:
Isolation, anticholinesterase properties, and acute toxicity in mice of the four stereoisomers of the nerve agent soman.