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565-75-3 molecular structure
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565-75-3 molecular structure
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2,3,4-trimethylpentane

ChemBase ID: 125200
Molecular Formular: C8H18
Molecular Mass: 114.22852
Monoisotopic Mass: 114.14085058
SMILES and InChIs

SMILES:
 CC(C)C(C)C(C)C
Canonical SMILES:
 CC(C(C)C)C(C)C
InChI:
 InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3
InChIKey:
 RLPGDEORIPLBNF-UHFFFAOYSA-N

Cite this record

CBID:125200 http://www.chembase.cn/molecule-125200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,4-trimethylpentane
IUPAC Traditional name
2,3,4-trimethylpentane
Synonyms
2,3,4-Trimethylpentane
2,3,4-Trimethylpentane
2,3,4-三甲基戊烷
CAS Number
565-75-3
EC Number
209-292-6
MDL Number
MFCD00008924
Beilstein Number
1696869
PubChem SID
24855419
24889680
162219550
PubChem CID
11269
Chemspider ID
10795
MeSH Name
2,3,4-trimethylpentane
Wikipedia Title
2,3,4-Trimethylpentane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 257508 external link Add to cart 92613 external link Add to cart
Alfa Aesar L08176 external link Add to cart
Wikipedia 2,3,4-Trimethylpentane external link
PubChem 11269 external link
Data Source Data ID Price
Sigma Aldrich
257508 external link Add to cart Please log in.
92613 external link Add to cart Please log in.
Alfa Aesar
L08176 external link Add to cart Please log in.
Data Source Data ID
Wikipedia 2,3,4-Trimethylpentane external link
PubChem 11269 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 0  H Donor 0 
LogD (pH = 5.5) 3.5476265  LogD (pH = 7.4) 3.5476265 
Log P 3.5476265  Molar Refractivity 38.453 cm3
Polarizability 15.52291 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 2  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Colourless liquid expand Show data source
Melting Point
-109.75 - -108.95°C (163.4 - 164.2 K) expand Show data source
-110 °C(lit.) expand Show data source
-110°C expand Show data source
Boiling Point
113.35 - 113.95°C (386.5 - 387.1 K) expand Show data source
113-114 °C(lit.) expand Show data source
113-115°C expand Show data source
Flash Point
39.2 °F expand Show data source
4 °C expand Show data source
5°C(41°F) expand Show data source
Density
0.718 expand Show data source
0.719 g/mL at 25 °C(lit.) expand Show data source
719 mg mL-1 expand Show data source
Refractive Index
1.404 expand Show data source
1.4040 expand Show data source
n20/D 1.404 expand Show data source
n20/D 1.404(lit.) expand Show data source
Vapor Pressure
6.7549 kPa (at 37.7 °C) expand Show data source
Henry Constant
5.6 nmol Pa-1 kg-1 expand Show data source
Odor
Odourless expand Show data source
Heat Capacity
247.32 J K-1 mol-1 expand Show data source
Std enthalpy of combustion
-5.4671–-5.4639 MJ mol-1 expand Show data source
Std enthalpy of formation
-256.9–-253.5 kJ mol-1 expand Show data source
Std molar entropy
329.32 J K-1 mol-1 expand Show data source
RTECS
SA3321500 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3295 expand Show data source
UN1262 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-38-50/53-65-67 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
S2, S16, S29, S33 expand Show data source
TSCA Listed
是 expand Show data source
EU Index
601-009-00-8 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
Explode Limits
1–?% expand Show data source
GHS Hazard statements
225, 304, 315, 336, 410 expand Show data source
H225-H304-H315-H336-H410 expand Show data source
H225-H304-H400-H410-H315-H336 expand Show data source
GHS Precautionary statements
210, 261, 273, 301+310, 331 expand Show data source
P210-P241-P301+P310-P303+P361+P353-P405-P501A 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 3295 3/PG 2 expand Show data source
Purity
≥97.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3)2CHCH(CH3)CH(CH3)2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Wikipedia.org - 2,3,4-Trimethylpentane external link
Sigma Aldrich - 257508 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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