Home > Compound List > Compound details
14916-79-1 molecular structure
click picture or here to close

hept-3-yn-1-ol

ChemBase ID: 89884
Molecular Formular: C7H12O
Molecular Mass: 112.16958
Monoisotopic Mass: 112.088815
SMILES and InChIs

SMILES:
OCCC#CCCC
Canonical SMILES:
CCCC#CCCO
InChI:
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-3,6-7H2,1H3
InChIKey:
PSWHODJVUOXHKA-UHFFFAOYSA-N

Cite this record

CBID:89884 http://www.chembase.cn/molecule-89884.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hept-3-yn-1-ol
IUPAC Traditional name
hept-3-yn-1-ol
Synonyms
3-Heptyn-1-ol
3-Heptyn-1-ol
3-庚炔-1-醇
CAS Number
14916-79-1
EC Number
238-985-6
MDL Number
MFCD00039551
Beilstein Number
1737178
PubChem SID
162076739
24882355
PubChem CID
84693

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.126438  H Acceptors
H Donor LogD (pH = 5.5) 1.7237346 
LogD (pH = 7.4) 1.7237346  Log P 1.7237346 
Molar Refractivity 35.2993 cm3 Polarizability 13.144973 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)
Boiling Point
80-82 °C/15 mmHg expand Show data source
80-82°C/15mm expand Show data source
80-82°C/15mm expand Show data source
Flash Point
165.2 °F expand Show data source
74 °C expand Show data source
74°C(165°F) expand Show data source
Density
0.882 expand Show data source
0.920 g/mL at 25 °C expand Show data source
Refractive Index
1.4555 expand Show data source
n20/D 1.456 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
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H12O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213577 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 630845 external link
Packaging
5, 25 g in glass bottle

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