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591-76-4 molecular structure
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591-76-4 molecular structure
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2-methylhexane

ChemBase ID: 109678
Molecular Formular: C7H16
Molecular Mass: 100.20194
Monoisotopic Mass: 100.12520051
SMILES and InChIs

SMILES:
 CCCCC(C)C
Canonical SMILES:
 CCCCC(C)C
InChI:
 InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3
InChIKey:
 GXDHCNNESPLIKD-UHFFFAOYSA-N

Cite this record

CBID:109678 http://www.chembase.cn/molecule-109678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylhexane
IUPAC Traditional name
2-methylhexane
Synonyms
ISOHEPTANE
2-Methylhexane
Isoheptane
2-Methylhexane
异庚烷
2-甲基己烷
CAS Number
591-76-4
EC Number
209-730-6
MDL Number
MFCD00009487
Beilstein Number
1696856
PubChem SID
24884835
162089233
24896960
PubChem CID
11582
Chemspider ID
11094
Wikipedia Title
2-Methylhexane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich M49704 external link Add to cart 67360 external link Add to cart
MP Biomedicals 05212161 external link Add to cart
Wikipedia 2-Methylhexane external link
PubChem 11582 external link
Data Source Data ID Price
Sigma Aldrich
M49704 external link Add to cart Please log in.
67360 external link Add to cart Please log in.
MP Biomedicals
05212161 external link Add to cart Please log in.
Data Source Data ID
Wikipedia 2-Methylhexane external link
PubChem 11582 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 0  H Donor 0 
LogD (pH = 5.5) 3.418157  LogD (pH = 7.4) 3.418157 
Log P 3.418157  Molar Refractivity 33.9568 cm3
Polarizability 13.67605 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 3  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
-118 °C(lit.) expand Show data source
-118°C expand Show data source
-119.05 - -117.85°C (154.1 - 155.3 K) expand Show data source
Boiling Point
89.55 - 90.55°C (362.7 - 363.7 K) expand Show data source
90 °C(lit.) expand Show data source
90°C expand Show data source
Flash Point
-1 °C expand Show data source
30.2 °F expand Show data source
Auto Ignition Point
280 °C expand Show data source
536 °F expand Show data source
Density
0.679 g/mL at 25 °C(lit.) expand Show data source
0.683 g/ml expand Show data source
679 mg ml–1 expand Show data source
Refractive Index
1.384 expand Show data source
n20/D 1.384(lit.) expand Show data source
n20/D 1.385 expand Show data source
Vapor Pressure
15.7 kPa (at 37.7 °C) expand Show data source
2.27 psi ( 37.7 °C) expand Show data source
Odor
Odorless expand Show data source
Heat Capacity
222.92 J K-1 mol-1 expand Show data source
Std enthalpy of combustion
-4.8127–-4.8103 MJ mol-1 expand Show data source
Std enthalpy of formation
-231.1–-228.5 kJ mol-1 expand Show data source
Std molar entropy
323.34 J K-1 mol-1 expand Show data source
RTECS
MO3871500 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
3295 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: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
S:9-16-29-33-60-61 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
2
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, 410 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-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
≥98.0% (GC) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)3CH(CH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212161 external link
MP Biomedicals Rare Chemical collection
Wikipedia.org - 2-Methylhexane external link
Sigma Aldrich - M49704 external link
Packaging
5, 25 g in ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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