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464-06-2 molecular structure
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464-06-2 molecular structure
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2,2,3-trimethylbutane

ChemBase ID: 111475
Molecular Formular: C7H16
Molecular Mass: 100.20194
Monoisotopic Mass: 100.12520051
SMILES and InChIs

SMILES:
 CC(C)C(C)(C)C
Canonical SMILES:
 CC(C(C)(C)C)C
InChI:
 InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3
InChIKey:
 ZISSAWUMDACLOM-UHFFFAOYSA-N

Cite this record

CBID:111475 http://www.chembase.cn/molecule-111475.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,3-trimethylbutane
IUPAC Traditional name
triptan
triptane
Synonyms
2,2,3-TRIMETHYLBUTANE
Triptane
Pentamethylethane
Triptane
2,2,3-Trimethylbutane
三甲基丁烷
五甲基乙烷
2,2,3-三甲基丁烷
CAS Number
464-06-2
EC Number
207-346-3
MDL Number
MFCD00039846
Beilstein Number
1730756
PubChem SID
24889639
162103142
24847551
PubChem CID
10044
Chemspider ID
9649
Wikipedia Title
Triptane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 132187 external link Add to cart 92340 external link Add to cart
MP Biomedicals 05219417 external link Add to cart
Wikipedia Triptane external link
PubChem 10044 external link
Data Source Data ID Price
Sigma Aldrich
132187 external link Add to cart Please log in.
92340 external link Add to cart Please log in.
MP Biomedicals
05219417 external link Add to cart Please log in.
Data Source Data ID
Wikipedia Triptane external link
PubChem 10044 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 0  H Donor 0 
LogD (pH = 5.5) 3.1160858  LogD (pH = 7.4) 3.1160858 
Log P 3.1160858  Molar Refractivity 33.7785 cm3
Polarizability 13.67605 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 1  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Colorless liquid expand Show data source
Melting Point
-25 °C(lit.) expand Show data source
-26.15 - -24.15°C (247 - 249 K) expand Show data source
Boiling Point
80.75 - 81.15°C (353.9 - 354.3 K) expand Show data source
80.9 °C(lit.) expand Show data source
Flash Point
19.4 °F expand Show data source
-7 °C expand Show data source
Auto Ignition Point
450 °C expand Show data source
842 °F expand Show data source
Density
0.69 g/mL at 25 °C(lit.) expand Show data source
693 mg mL-1 expand Show data source
Refractive Index
1.389 expand Show data source
n20/D 1.389 expand Show data source
n20/D 1.389(lit.) expand Show data source
Vapor Pressure
23.2286 kPa (at 37.7 °C) expand Show data source
3.37 psi ( 37.7 °C) expand Show data source
Henry Constant
4.1 nmol Pa-1 kg-1 expand Show data source
Odor
Odorless expand Show data source
Heat Capacity
213.51 J K-1 mol-1 expand Show data source
Std enthalpy of combustion
-4.80449 – -4.80349 MJ mol-1 expand Show data source
Std enthalpy of formation
-238.0 – -235.8 kJ mol-1 expand Show data source
Std molar entropy
292.25 J K-1 mol-1 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1206 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-38-50/53-65-67 expand Show data source
R:18 expand Show data source
R11, R38, R50/53, R65, R67 expand Show data source
Safety Statements
9-16-29-33-60-61-62 expand Show data source
S:29 expand Show data source
S2, S16, S29, S33 expand Show data source
EU Index
601-008-00-2 expand Show data source
GHS Pictograms
GHS environment expand Show data source
GHS exclamation mark expand Show data source
GHS flame expand Show data source
GHS health hazard expand Show data source
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
DANGER expand Show data source
Danger expand Show data source
NFPA704
NFPA 704 diagram
3
0
0
 expand Show data source
Explode Limits
~7 % expand Show data source
1–7% expand Show data source
GHS Hazard statements
225, 304, 315, 336, 400 expand Show data source
H225-H304-H315-H336-H400 expand Show data source
H225-H304-H315-H336-H410 expand Show data source
GHS Precautionary statements
210, 261, 273, 301+310, 331 expand Show data source
P210-P261-P273-P301 + P310-P331 expand Show data source
P210-P261-P273-P301 + P310-P331-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1206 3/PG 2 expand Show data source
Purity
≥99% expand Show data source
≥99.0% (GC) expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)2CHC(CH3)3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05219417 external link
MP Biomedicals Rare Chemical collection
Wikipedia.org - Triptane external link
Sigma Aldrich - 132187 external link
Packaging
1, 5 g in ampule

REFERENCES

REFERENCES

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PATENTS

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