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999-78-0

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Basic Information
CAS No.: 999-78-0
Name: 4,4-Dimethyl-2-pentyne
Article Data: 6
Molecular Structure:
Molecular Structure of 999-78-0 (4,4-Dimethyl-2-pentyne)
Formula: C7H12
Molecular Weight: 96.1723
Synonyms: 1-Methyl-2-tert-butylacetylene;1-tert-Butyl-1-propyne; 2,2-Dimethyl-3-pentyne; 4,4-Dimethyl-2-pentyne;tert-Butylmethylacetylene
EINECS: -0
Density: 0.718
Melting Point: -82.4°C
Boiling Point: 83 ºC
Flash Point: °C
Solubility: Immiscible with water.
Hazard Symbols: R11:Highly flammable.; R65:Harmful: may cause lung damage if swallowed.;
Risk Codes: 11
Safety: 9-16-33
PSA: 0.00000
LogP: 2.05580
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Chemistry

Molecule structure of 4,4-Dimethyl-2-pentyne (CAS NO.999-78-0):

IUPAC Name: 4,4-Dimethylpent-2-yne 
Molecular Weight: 96.17018 [g/mol]
Molecular Formula: C7H12 
Index of Refraction: 1.422
Molar Refractivity: 32.44 cm3
Molar Volume: 127.4 cm3 
Surface Tension: 24.6 dyne/cm
Density: 0.754 g/cm3 
Enthalpy of Vaporization: 31.01 kJ/mol
Boiling Point: 83 °C at 760 mmHg
Vapour Pressure: 85.6 mmHg at 25 °C
XLogP3-AA: 2.7
Rotatable Bond Count: 1
Exact Mass: 96.0939
MonoIsotopic Mass: 96.0939
Canonical SMILES: CC#CC(C)(C)C
InChI: InChI=1S/C7H12/c1-5-6-7(2,3)4/h1-4H3
InChIKey of 4,4-Dimethyl-2-pentyne (CAS NO.999-78-0): FOALCTWKQSWRST-UHFFFAOYSA-N

Safety Profile

Risk Statements: 11 
R11:Highly flammable.
Safety Statements: 9-16-33 
S9:Keep container in a well-ventilated place. 
S16:Keep away from sources of ignition. 
S33:Take precautionary measures against static discharges.
RIDADR: 3295
HazardClass: 3
PackingGroup: II

Specification

 4,4-Dimethyl-2-pentyne (CAS NO.999-78-0) is also named as 2-Pentyne, 4,4-dimethyl- ; 4,4-Dimethylpent-2-yne ; tert-Butyl methyl acetylene .