Home > Compound List > Compound details
629-89-0 molecular structure
click picture or here to close

octadec-1-yne

ChemBase ID: 112817
Molecular Formular: C18H34
Molecular Mass: 250.46256
Monoisotopic Mass: 250.26605109
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCC#C
Canonical SMILES:
CCCCCCCCCCCCCCCCC#C
InChI:
InChI=1S/C18H34/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h1H,4-18H2,2H3
InChIKey:
IYDNQWWOZQLMRH-UHFFFAOYSA-N

Cite this record

CBID:112817 http://www.chembase.cn/molecule-112817.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octadec-1-yne
IUPAC Traditional name
octadec-1-yne
Synonyms
1-OCTADECYNE
CAS Number
629-89-0
PubChem SID
162097959
PubChem CID
69425

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05226033 external link Add to cart Please log in.
Data Source Data ID
PubChem 69425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.6588073  LogD (pH = 7.4) 7.6588073 
Log P 7.6588073  Molar Refractivity 83.0818 cm3
Polarizability 32.88213 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
22°C expand Show data source
Boiling Point
313°C expand Show data source
Density
0.803 g/ml expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05226033 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle