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27068-29-7 molecular structure
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2-methylhept-6-en-3-yn-2-ol

ChemBase ID: 142482
Molecular Formular: C8H12O
Molecular Mass: 124.18028
Monoisotopic Mass: 124.088815
SMILES and InChIs

SMILES:
CC(C)(C#CCC=C)O
Canonical SMILES:
C=CCC#CC(O)(C)C
InChI:
InChI=1S/C8H12O/c1-4-5-6-7-8(2,3)9/h4,9H,1,5H2,2-3H3
InChIKey:
OCIGNFUSKHCDHV-UHFFFAOYSA-N

Cite this record

CBID:142482 http://www.chembase.cn/molecule-142482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylhept-6-en-3-yn-2-ol
IUPAC Traditional name
2-methylhept-6-en-3-yn-2-ol
Synonyms
2-Methyl-6-hepten-3-yn-2-ol
2-甲基-6-庚烯-3-炔-2-醇
CAS Number
27068-29-7
MDL Number
MFCD15143650
PubChem SID
162236711
PubChem CID
12228205

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
708534 external link Add to cart Please log in.
Data Source Data ID
PubChem 12228205 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.281101  H Acceptors
H Donor LogD (pH = 5.5) 1.828237 
LogD (pH = 7.4) 1.828237  Log P 1.828237 
Molar Refractivity 39.6454 cm3 Polarizability 14.751699 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)
Density
0.880 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.461 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H12O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 708534 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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