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183105

Sigma-Aldrich

3,3-Dimethyl-1-butanol

97%

Synonym(s):

Neohexanol

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About This Item

Linear Formula:
(CH3)3CCH2CH2OH
CAS Number:
624-95-3
Molecular Weight:
102.17
Beilstein:
1731466
EC Number:
210-872-6
MDL number:
MFCD00002928
UNSPSC Code:
12352100
PubChem Substance ID:
24851033
NACRES:
NA.22

Assay

97%

form

liquid

refractive index

n20/D 1.414 (lit.)

bp

143 °C (lit.)

mp

−60 °C (lit.)

density

0.844 g/mL at 25 °C (lit.)

SMILES string

CC(C)(C)CCO

InChI

1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3

InChI key

DUXCSEISVMREAX-UHFFFAOYSA-N

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General description

3,3-Dimethyl-1-butanol is a glass forming material. The molecular dynamics of 3,3-dimethyl-1-butanol was studied.

Application

3,3-Dimethyl-1-butanol is a branched alkanol, which can be used:
  • As a ligand in the preparation of nickel based single-molecule magnets.
  • In the synthesis of lipophilic alkyl parabens as antifungal agents.
  • As a precursor to synthesize hydrocarbon surfactants.

Pictograms

Flame
GHS02

Signal Word

Warning

Hazard Statements

H226

Hazard Classifications

Flam. Liq. 3

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

116.6 °F - closed cup

Flash Point(C)

47 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

FSL

Group 4: Flammable liquids
Type 2 petroleums
Hazardous rank III
Water insoluble liquid

JAN Code

183105-BULK:
183105-1G:
183105-10G:
183105-VAR:
183105-50G:

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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R M Krupka et al.
The Journal of biological chemistry, 255(18), 8546-8549 (1980-09-25)
Half-saturation constants have been determined for the choline carrier with cationic substrates and their uncharged carbon analogs: (a) choline and 3,3-dimethyl-1-butanol and (b) 2-dimethylaminoethanol and isoamyl alcohol. The constants are 6.3 microM and 16 mM for the first pair, and
P Barlow et al.
Biochemical pharmacology, 34(17), 3117-3122 (1985-09-01)
3,3-Dimethylbutanol (Dimbunol), a competitive inhibitor of choline dehydrogenase (CDH), and ethylcholine mustard aziridinium (ECMA), an effective irreversible inhibitor of both CDH and choline transport, were investigated for their effects upon the uptake and metabolism of [3H]choline in mice. Thirty minutes
Single-molecule magnets: high-field electron paramagnetic resonance evaluation of the single-ion zero-field interaction in a ZnII3NiII complex.
Yang E-C, et al.
Inorganic Chemistry, 44(11), 3827-3836 (2005)
Fast magnetization tunneling in tetranickel (II) single-molecule magnets.
Yang E-C, et al.
Inorganic Chemistry, 45(2), 529-546 (2006)
Trimethylsilyl hedgehogs-a novel class of super-efficient hydrocarbon surfactants.
Czajka A, et al.
Physical Chemistry Chemical Physics, 19(35), 23869-23877 (2017)
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