| Identification | More | [Name]
2,2,3-TRIMETHYLBUTANE | [CAS]
464-06-2 | [Synonyms]
2,2,3-TRIMETHYLBUTANE
2,3,3-TRIMETHYLBUTANE
PENTAMETHYLETHANE
TRIPTANE
2,2,3-trimethyl-butan
butane,2,2,3-trimethyl-
isopropyltrimethylmethane
trimethylbutane(non-specificname)
Triptan
TRIMETHYLBUTANE 2,2,3
2,2,3-TRIMETHYLBUTANE, 99+%
2,2,3-TRIMETHYLBUTANE 95+%
Pentamethylethane, Triptane | [EINECS(EC#)]
207-346-3 | [Molecular Formula]
C7H16 | [MDL Number]
MFCD00039846 | [Molecular Weight]
100.2 | [MOL File]
464-06-2.mol |
| Chemical Properties | Back Directory | [Appearance]
Colorless liquid. Soluble in alcohol;
insoluble in water. | [Melting point ]
−25 °C(lit.)
| [Boiling point ]
80.9 °C(lit.)
| [density ]
0.69 g/mL at 25 °C(lit.)
| [vapor pressure ]
3.37 psi ( 37.7 °C)
| [refractive index ]
n20/D 1.389(lit.)
| [Fp ]
20 °F
| [form ]
Liquid | [color ]
Clear colorless | [explosive limit]
~7% | [Water Solubility ]
4.38mg/L at 25℃ | [Specific Heat Capacity]
Cp(liquid):213.5J/(g·K),at 25℃ | [Thermal Conductivity]
0.124 W/(m·K) at 25 ℃ | [BRN ]
1730756 | [Henry's Law Constant]
3.2×10-6 mol/(m3Pa) at 25℃, Mackay et al. (2006) | [Dielectric constant]
1.9（20℃） | [Exposure limits]
TLV-TWA: 200 ppm; TLV-STEL: 400 ppm | [InChI]
1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3 | [InChIKey]
ZISSAWUMDACLOM-UHFFFAOYSA-N | [SMILES]
CC(C)C(C)(C)C | [LogP]
3.59 | [Uses]
Organic synthesis, aviation fuel. | [CAS DataBase Reference]
464-06-2(CAS DataBase Reference) | [EPA Substance Registry System]
2,2,3-Trimethylbutane (464-06-2) |
| Safety Data | Back Directory | [Symbol(GHS) ]
   
GHS02,GHS07,GHS08,GHS09 | [Signal word ]
Danger | [Hazard statements ]
H225-H304-H315-H336-H410 | [Precautionary statements ]
P210-P233-P273-P301+P310-P303+P361+P353-P331 | [Hazard Codes ]
F,Xn,N | [Risk Statements ]
R11:Highly Flammable.
R38:Irritating to the skin.
R50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
R65:Harmful: May cause lung damage if swallowed.
R67:Vapors may cause drowsiness and dizziness. | [Safety Statements ]
S9:Keep container in a well-ventilated place .
S16:Keep away from sources of ignition-No smoking .
S29:Do not empty into drains .
S33:Take precautionary measures against static discharges .
S60:This material and/or its container must be disposed of as hazardous waste .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
S62:If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label . | [RIDADR ]
UN 1206 3/PG 2
| [WGK Germany ]
1
| [Autoignition Temperature]
842 °F | [TSCA ]
TSCA listed | [REACH Registrations]
Active | [HazardClass ]
3.1 | [PackingGroup ]
II | [HS Code ]
29011000 | [Storage Class]
3 - Flammable liquids | [Hazard Classifications]
Aquatic Acute 1
Aquatic Chronic 1
Asp. Tox. 1
Flam. Liq. 2
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [Description]
2,2,3-Trimethylbutane (i.e., triptane) is a potential gasoline octane booster with a research octane number (RON) of 112. it is also used as a fuel additive and in comparative rate of thermal decomposition (CRTD) single-pulse surge tube studies[1-2]. | [Chemical Properties]
Colorless liquid. Soluble in alcohol;
insoluble in water. | [Preparation]
2,2,3-Trimethylbutane (triptane) selectively forms from dimethyl ether at low temperatures on acid zeolites[3].
We report herein the first selective catalytic conversion of DME to
triptane on halide-free catalysts,
specifically on crystalline solid
acids, at much lower reaction temperatures (453–493 K) and higher
DME pressures (60–250 kPa) than
in established methanol/DME to
hydrocarbon processes. Low temperatures avoid intervening skeletal
isomerization and b-scission of triptyl chains or their precursors. These
processes would otherwise occur
before the methylation events that
form the C7 chains containing the
triptane backbone, which desorb irreversibly as triptane.
 | [Synthesis Reference(s)]
Tetrahedron Letters, 21, p. 3151, 1980 DOI: 10.1016/S0040-4039(00)77432-6 | [Hazard]
Flammable, moderate fire risk. | [References]
[1] NOUR ATEF. Chemical kinetic study of triptane (2,2,3-trimethylbutane) as an anti-knock additive[J]. Combustion and Flame, 2019. DOI:10.1016/j.combustflame.2019.09.006.
[2] TSANG W. Comparative rate single-pulse shock tube studies on the thermal decomposition of cyclohexene, 2,2,3-trimethylbutane, isopropyl bromide, and ethylcyclobutane[J]. International Journal of Chemical Kinetics, 1970. DOI:10.1002/kin.550020406.
|
| Spectrum Detail | Back Directory | [Spectrum Detail]
2,2,3-TRIMETHYLBUTANE(464-06-2)MS
2,2,3-TRIMETHYLBUTANE(464-06-2)1HNMR
2,2,3-TRIMETHYLBUTANE(464-06-2)13CNMR
2,2,3-TRIMETHYLBUTANE(464-06-2)IR1
2,2,3-TRIMETHYLBUTANE(464-06-2)Raman
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