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111-66-0 molecular structure
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oct-1-ene

ChemBase ID: 73706
Molecular Formular: C8H16
Molecular Mass: 112.21264
Monoisotopic Mass: 112.12520051
SMILES and InChIs

SMILES:
C=CCCCCCC
Canonical SMILES:
CCCCCCC=C
InChI:
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3
InChIKey:
KWKAKUADMBZCLK-UHFFFAOYSA-N

Cite this record

CBID:73706 http://www.chembase.cn/molecule-73706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
oct-1-ene
IUPAC Traditional name
1-octene
Synonyms
Octene-1, octylene
1-n-ctene
hexylethylene
oct-1-ene
octene
Caprylene
Octylene
Oct-1-ene
1-OCTENE
1-Octene
1-辛烯
CAS Number
111-66-0
EC Number
203-893-7
MDL Number
MFCD00009548
Beilstein Number
1734497
Merck Index
141764
PubChem SID
24898004
24867773
162038625
24886756
PubChem CID
8125
CHEBI ID
46708
Chemspider ID
7833
FEMA ID
4293
Wikipedia Title
1-Octene
Flavis Number
1.07

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7162871  LogD (pH = 7.4) 3.7162871 
Log P 3.7162871  Molar Refractivity 38.6543 cm3
Polarizability 15.295921 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
-101 °C(lit.) expand Show data source
-101.7 °C expand Show data source
-101.7°C expand Show data source
-102°C expand Show data source
Boiling Point
121 - 123 °C at 1013 hPa expand Show data source
121°C expand Show data source
122-123 °C(lit.) expand Show data source
122-123°C expand Show data source
Flash Point
10 °C (closed cup) expand Show data source
21 °C expand Show data source
69.8 °F expand Show data source
8°C(46°F) expand Show data source
Auto Ignition Point
446 °F expand Show data source
Density
0.715 expand Show data source
0.715 g/cm3 expand Show data source
0.715 g/mL at 25 °C(lit.) expand Show data source
714.9 kg/m3 at 20 °C expand Show data source
Refractive Index
1.4090 expand Show data source
n20/D 1.408 expand Show data source
n20/D 1.408(lit.) expand Show data source
n20/D 1.409 expand Show data source
n20/D 1.409(lit.) expand Show data source
Vapor Pressure
1.7 hPa at 20 °C expand Show data source
36 mmHg ( 38 °C) expand Show data source
Vapor Density
3.9 (Air = 1) expand Show data source
3.9 (vs air) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Flammable expand Show data source
RTECS
RH2207000 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
1993 expand Show data source
3295 expand Show data source
UN3295 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Australian Hazchem
3YE expand Show data source
Risk Statements
10-38-51/53-65 expand Show data source
11-38-51/53-65 expand Show data source
R:11 expand Show data source
Safety Statements
16-33-37-61-62 expand Show data source
61-62 expand Show data source
S:9-16 expand Show data source
EU Hazard Identification Number
10 expand Show data source
Emergency Response Guidebook(ERG) Number
128 expand Show data source
TSCA Listed
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
Explode Limits
3.9 % expand Show data source
GHS Hazard statements
H225-H304-H315-H411 expand Show data source
H225-H304-H315-H411-H401 expand Show data source
GHS Precautionary statements
P210-P273-P301 + P310-P331 expand Show data source
P210-P280G-P273-P243-P301+P330+P331-P315 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
≥99.5% (GC) expand Show data source
97+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Feature
standard type Calibration expand Show data source
Linear Formula
CH3(CH2)5CH=CH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155972 external link
Purity: 99% 1 ml = approx. 0.71 g
Sigma Aldrich - O4806 external link
Packaging
1 L in glass bottle
100 mL in glass bottle
Sigma Aldrich - W429300 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5 kg in steel drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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