CAS 917-92-0|1-butyne, 3,3-dimethyl-|3,3-dimethylbut-1-yne|3,3-Dimethylbutyne|tert-Butylacetylene|3,3-Dimethylbut-1-yne|叔丁基乙炔|3,3-二甲基-1-丁炔|3,3-Dimethyl-1-butyne|3,3-Dimethyl-1-butyne

Molecular Formula

C₆H₁₀

Molecular Mass

82.1436

Exact Mass

82.07825032

InChI

InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3

InChIKey

PPWNCLVNXGCGAF-UHFFFAOYSA-N

Canonic Smiles

C#CC(C)(C)C

Isomeric Smiles

C(#C)C(C)(C)C

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.021912

LogD (pH = 7.4)

2.021912

Log P

2.021912

Molar Refractivity

27.6915

Polarizability

10.717774

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

13512

IUPAC Traditional name

1-butyne, 3,3-dimethyl-

IUPAC name

3,3-dimethylbut-1-yne

Synonyms

3,3-Dimethylbutyne3,3-Dimethylbut-1-ynetert-Butylacetylene3,3-二甲基-1-丁炔3,3-Dimethyl-1-butyne叔丁基乙炔3,3-Dimethyl-1-butyne

MDL Number

MFCD00008852

Beilstein Number

1697100

Storage Warning

IRRITANT

Extremely Flammable/Irritant/Keep Cold

TSCA Listed

false

否

MSDS Link

Download link

GHS Pictograms

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Risk Statements

12-36/37/38

11-65

GHS Hazard statements

H224-H315-H319-H335

H225-H304

Storage Temperature

2-8°C

German water hazard class

Personal Protective Equipment

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)

RID/ADR

UN 3295 3/PG 2

European Hazard Symbols

Irritant (Xi)

Highly flammable (F+)

Flammable (F)

Harmful (X)

Packing Group

GHS Signal Word

Danger

GHS Precautionary statements

P210-P261-P305+P351+P338

P210-P233-P273-P301+P330+P331-P315-P403+P235

Hazard Class

Safety Statements

3-7/9-16-26-33

3/7-9-16-29-33-62

UN Number

3295

UN3295

Physical Property

Product Information

No Data Available

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No Data Available

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Sigma Aldrich

244392

Packaging
5, 25 g in ampule

From Data Sources

• 1-Alkynes react with Schwartz's reagent, (Bis(cyclopentadienyl)zirconium hydridochloride, L15164), to give vinyl zirconium complexes, which undergo conjugate addition to enones in the presence of a nickel catalyst: J. Am. Chem. Soc., 99, 8045 (1977):