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87777-46-6 molecular structure
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4-methylhept-1-yn-3-ol

ChemBase ID: 112835
Molecular Formular: C8H14O
Molecular Mass: 126.19616
Monoisotopic Mass: 126.10446507
SMILES and InChIs

SMILES:
CCCC(C)C(O)C#C
Canonical SMILES:
CC(C(C#C)O)CCC
InChI:
InChI=1S/C8H14O/c1-4-6-7(3)8(9)5-2/h2,7-9H,4,6H2,1,3H3
InChIKey:
WONUPNLSAKXVSN-UHFFFAOYSA-N

Cite this record

CBID:112835 http://www.chembase.cn/molecule-112835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylhept-1-yn-3-ol
IUPAC Traditional name
4-methylhept-1-yn-3-ol
Synonyms
4-METHYL-1-HEPTYN-3-OL
4-Methyl-1-heptyn-3-ol
4-甲基-1-庚炔-3-醇
CAS Number
87777-46-6
MDL Number
MFCD00041639
PubChem SID
162098353
PubChem CID
20442077

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20442077 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.627179  H Acceptors
H Donor LogD (pH = 5.5) 1.9027135 
LogD (pH = 7.4) 1.9027135  Log P 1.9027135 
Molar Refractivity 38.4579 cm3 Polarizability 14.989166 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
149 °F expand Show data source
65 °C expand Show data source
66°C(151°F) expand Show data source
Density
0.865 expand Show data source
0.865 g/mL at 25 °C 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
26-37-60 expand Show data source
37/39 expand Show data source
TSCA Listed
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
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H14O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05226058 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 667056 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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