ChemicalBook CAS DataBase List 624-95-3

624-95-3

Name	3,3-DIMETHYL-1-BUTANOL
CAS	624-95-3
EINECS(EC#)	210-872-6
Molecular Formula	C6H14O
MDL Number	MFCD00002928
Molecular Weight	102.17
MOL File	624-95-3.mol

Chemical Properties

Appearance	colorless liqui
Melting point	−60 °C(lit.)
Boiling point	143 °C(lit.)
density	0.844 g/mL at 25 °C(lit.)
refractive index	n20/D 1.414(lit.)
Fp	118 °F
storage temp.	Sealed in dry,2-8°C
form	clear liquid
pka	15.17±0.10(Predicted)
color	Colorless to Almost colorless
Water Solubility	Slightly soluble in water.
BRN	1731466
InChI	1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
InChIKey	DUXCSEISVMREAX-UHFFFAOYSA-N
SMILES	CC(C)(C)CCO
CAS DataBase Reference	624-95-3(CAS DataBase Reference)
NIST Chemistry Reference	1-Butanol, 3,3-dimethyl-(624-95-3)
EPA Substance Registry System	624-95-3(EPA Substance)

Safety Data

Symbol(GHS)	GHS02
Signal word	Warning
Hazard statements	H226
Precautionary statements	P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P241-P280a-P501a
Risk Statements	R10:Flammable. less more
Safety Statements	S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) . S24/25:Avoid contact with skin and eyes . less more
RIDADR	UN 1987 3/PG 3
WGK Germany	3
TSCA	Yes
HazardClass	3.2
PackingGroup	III
HS Code	29051990
Storage Class	3 - Flammable liquids
Hazard Classifications	Flam. Liq. 3

Hazard Information

Chemical Properties

colorless liqui

Uses

3,3-Dimethyl-1-butanol, is an organic building block used for the synthesis of various pharmaceutical compounds. It is an important intermediate in the synthesis of Neotame, an enhanced sweetening agent.

General Description

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

Synthesis

3,3-Dimethyl-1-butyrate can be obtained by first preparing 3,3-dimethylbutyl sulfate from tert-butanol and ethylene, and then reacting it with sodium hydroxide.

in vivo

3,3-Dimethyl-1-butanol (1% DMB soluble in water; p.o.; 6 weeks) significantly reduces the cardiac hypertrophy and fibrosis in heart failure (HF) mice^[1].
3,3-Dimethyl-1-butanol (0.2% and 1.0% DMB soluble in water; p.o.; 21 d) increases the serum TMAO level with dose-dependent manner in ICR mice. 3,3-Dimethyl-1-butanol has been proved that the interaction between the gut and the brain has a regulatory effect on social behavior^[2].
3,3-Dimethyl-1-butanol (1.0% DMB soluble in water; p.o.; gestation period and suckling period) prevents the 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) induced hypertension in offspring of pregnant Sprague-Dawley rats^[3].

Animal Model:	C57BL6/J male mice (8-10 weeks old) with heart failure^[1].
Dosage:	1% DMB soluble in water.
Administration:	Oral gavage; 6 weeks.
Result:	Reduced the plasma trimethylamine N-oxide (TMAO) levels, the cross-sectional area of LV cardiomyocytes, and the area of LV interstitial fibrosis. Decreased the expression of ANP, BNP, β-MHC, collagen Iα, collagen III and CTGF. Inhibited TNF-α, IL-6, IL-1β, p65, TGF-β and Smad3 expression.

Animal Model:	Male and female ICR mice (8-weeks old)^[2].
Dosage:	0.2% and 1.0% DMB soluble in water.
Administration:	Oral gavage; 21 d.
Result:	Showed insignificantly effect on body weight, water intake, food intake, sexual preference, anxiety, depression and memory formation. Weakened the social dominance of mice.

Animal Model:	Pregnant Sprague-Dawley rats^[3].
Dosage:	1.0% DMB soluble in water.
Administration:	Oral gavage; gestation period and suckling period.
Result:	Increased kidney weight, plasma trimethylamine (TMA) level and acetic acid, reduced diastolic. Had significantly effect on gut microbiota composition.

Spectrum Detail

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