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51685-57-5 molecular structure
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tris(2H3)methyl(2H9)pentane

ChemBase ID: 151383
Molecular Formular: C8H18
Molecular Mass: 114.22852
Monoisotopic Mass: 114.14085058
SMILES and InChIs

SMILES:
CC(C)CC(C)(C)C
Canonical SMILES:
CC(CC(C)(C)C)C
InChI:
InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
InChIKey:
NHTMVDHEPJAVLT-UHFFFAOYSA-N

Cite this record

CBID:151383 http://www.chembase.cn/molecule-151383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tris(2H3)methyl(2H9)pentane
IUPAC Traditional name
tris(2H3)methyl(2H9)pentane
Synonyms
Isooctane-d18
2,2,4-Trimethylpentane-d18
异辛烷-d18
2,2,4-三甲基戊烷-d18
CAS Number
51685-57-5
MDL Number
MFCD00142748
PubChem SID
162245537
24869159
PubChem CID
16212984

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
456322 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212984 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5606546  LogD (pH = 7.4) 3.5606546 
Log P 3.5606546  Molar Refractivity 38.3795 cm3
Polarizability 15.52291 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-107 °C(lit.) expand Show data source
Boiling Point
98-99 °C(lit.) expand Show data source
Flash Point
10.4 °F expand Show data source
-12 °C expand Show data source
Density
0.820 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.387(lit.) expand Show data source
Mass Shift
M+18 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
1262 expand Show data source
MSDS Link
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
Safety Statements
9-16-29-33-60-61 expand Show data source
GHS Pictograms
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
GHS Hazard statements
H225-H304-H315-H336-H410 expand Show data source
GHS Precautionary statements
P210-P261-P273-P301 + P310-P331-P501 expand Show data source
RID/ADR
UN 1262 3/PG 2 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 131.98 by atom % calculation expand Show data source
Linear Formula
(CD3)2CDCD2C(CD3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 456322 external link
Packaging
5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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