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3404-61-3 molecular structure
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3-methylhex-1-ene

ChemBase ID: 152684
Molecular Formular: C7H14
Molecular Mass: 98.18606
Monoisotopic Mass: 98.10955045
SMILES and InChIs

SMILES:
CCCC(C)C=C
Canonical SMILES:
CC(C=C)CCC
InChI:
InChI=1S/C7H14/c1-4-6-7(3)5-2/h5,7H,2,4,6H2,1,3H3
InChIKey:
RITONZMLZWYPHW-UHFFFAOYSA-N

Cite this record

CBID:152684 http://www.chembase.cn/molecule-152684.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylhex-1-ene
IUPAC Traditional name
3-methyl-1-hexene
Synonyms
3-Methyl-1-hexene
3-甲基-1-己烯
CAS Number
3404-61-3
EC Number
222-283-1
MDL Number
MFCD00009407
Beilstein Number
1733465
PubChem SID
24885230
162246827
PubChem CID
18848

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
67470 external link Add to cart Please log in.
Data Source Data ID
PubChem 18848 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1141691  LogD (pH = 7.4) 3.1141691 
Log P 3.1141691  Molar Refractivity 34.0009 cm3
Polarizability 13.44952 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)
Boiling Point
83-84 °C expand Show data source
Flash Point
-.4 °F expand Show data source
-18 °C expand Show data source
Density
0.695 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.393 expand Show data source
European Hazard Symbols
Flammable Flammable (F) 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
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
11-65 expand Show data source
Safety Statements
16-62 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H304 expand Show data source
GHS Precautionary statements
P210-P301 + P310-P331 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
≥85% (GC) expand Show data source
Grade
technical expand Show data source
Impurities
~10% 5-methyl-1-hexene expand Show data source
Linear Formula
CH3CH2CH2CH(CH3)CH=CH2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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