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589-81-1 molecular structure
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589-81-1 molecular structure
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3-methylheptane

ChemBase ID: 92471
Molecular Formular: C8H18
Molecular Mass: 114.22852
Monoisotopic Mass: 114.14085058
SMILES and InChIs

SMILES:
 CCCCC(CC)C
Canonical SMILES:
 CCCCC(CC)C
InChI:
 InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3
InChIKey:
 LAIUFBWHERIJIH-UHFFFAOYSA-N

Cite this record

CBID:92471 http://www.chembase.cn/molecule-92471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylheptane
IUPAC Traditional name
3-methylheptane
Synonyms
3-Methylheptane
2-ETHYLHEXANE
3-Methylheptane
3-Methylheptane 97%
3-甲基庚烷
CAS Number
589-81-1
EC Number
209-660-6
MDL Number
MFCD00027244
Beilstein Number
1730777
PubChem SID
162079169
24896950
24885097
PubChem CID
11519
Chemspider ID
11035
Wikipedia Title
3-Methylheptane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich M47957 external link Add to cart 67130 external link Add to cart
MP Biomedicals 05212808 external link Add to cart
Alfa Aesar L12006 external link Add to cart
Apollo Scientific OR9114 external link Add to cart
Wikipedia 3-Methylheptane external link
PubChem 11519 external link
Data Source Data ID Price
Sigma Aldrich
M47957 external link Add to cart Please log in.
67130 external link Add to cart Please log in.
MP Biomedicals
05212808 external link Add to cart Please log in.
Alfa Aesar
L12006 external link Add to cart Please log in.
Apollo Scientific
OR9114 external link Add to cart Please log in.
Data Source Data ID
Wikipedia 3-Methylheptane external link
PubChem 11519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 0  H Donor 0 
LogD (pH = 5.5) 3.8627257  LogD (pH = 7.4) 3.8627257 
Log P 3.8627257  Molar Refractivity 38.5578 cm3
Polarizability 15.52291 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 4  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
-121°C expand Show data source
-122.15 - -120.15°C (151 - 153 K) expand Show data source
Boiling Point
117.85 - 119.85°C (391 - 393 K) expand Show data source
118 °C(lit.) expand Show data source
118°C expand Show data source
118-120°C expand Show data source
119°C expand Show data source
Flash Point
44.6 °F expand Show data source
7 °C expand Show data source
7°C expand Show data source
7.2 °C expand Show data source
7°C(44°F) expand Show data source
Density
0.705 expand Show data source
0.705 g/mL at 25 °C(lit.) expand Show data source
0.70582 g/ml expand Show data source
0.710 expand Show data source
705 mg mL-1 expand Show data source
Refractive Index
1.398 expand Show data source
1.3980 expand Show data source
1.398–1.399 expand Show data source
n20/D 1.398(lit.) expand Show data source
n20/D 1.399 expand Show data source
Vapor Pressure
0.73 psi ( 37.7 °C) expand Show data source
5.0 kPa (at 37.7 °C) expand Show data source
Henry Constant
2.7 nmol Pa-1 kg-1 expand Show data source
Odor
Odourless expand Show data source
Heat Capacity
250.20 J K-1 mol-1 expand Show data source
Std enthalpy of combustion
-5469.5–-5466.9 kJ mol-1 expand Show data source
Std enthalpy of formation
-253.6–-251.4 kJ mol-1 expand Show data source
Std molar entropy
362.6 J K-1 mol-1 expand Show data source
Storage Warning
Irritant/Highly Flammable 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
1262 expand Show data source
UN1262 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
II 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
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
0.98–?% 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 1262 3/PG 2 expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)3CH(CH3)CH2CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212808 external link
MP Biomedicals Rare Chemical collection
Wikipedia.org - 3-Methylheptane external link
Sigma Aldrich - M47957 external link
Packaging
5 g in ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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