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1129-65-3 molecular structure
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hex-1-yn-1-ylbenzene

ChemBase ID: 112717
Molecular Formular: C12H14
Molecular Mass: 158.23956
Monoisotopic Mass: 158.10955045
SMILES and InChIs

SMILES:
CCCCC#Cc1ccccc1
Canonical SMILES:
CCCCC#Cc1ccccc1
InChI:
InChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4H2,1H3
InChIKey:
VBRLZTLFLNZEPZ-UHFFFAOYSA-N

Cite this record

CBID:112717 http://www.chembase.cn/molecule-112717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hex-1-yn-1-ylbenzene
IUPAC Traditional name
hex-1-yn-1-ylbenzene
Synonyms
1-PHENYL-1-HEXYNE
1-Hexynylbenzene
1-Phenyl-1-hexyne
1-己炔基苯
1-苯基-1-己炔
CAS Number
1129-65-3
MDL Number
MFCD00039969
PubChem SID
24862199
162097557
PubChem CID
136908

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 136908 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.294217  LogD (pH = 7.4) 4.294217 
Log P 4.294217  Molar Refractivity 50.5341 cm3
Polarizability 20.35499 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
229-232 °C(lit.) expand Show data source
Flash Point
208.4 °F expand Show data source
98 °C expand Show data source
Density
0.9 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5349(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-27-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5C≡C(CH2)3CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05225476 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 363499 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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