Home > Compound List > Compound details
1119-65-9 molecular structure
click picture or here to close

hept-2-yne

ChemBase ID: 89889
Molecular Formular: C7H12
Molecular Mass: 96.17018
Monoisotopic Mass: 96.09390038
SMILES and InChIs

SMILES:
CCCCC#CC
Canonical SMILES:
CCCCC#CC
InChI:
InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3
InChIKey:
AMSFEMSYKQQCHL-UHFFFAOYSA-N

Cite this record

CBID:89889 http://www.chembase.cn/molecule-89889.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hept-2-yne
IUPAC Traditional name
2-heptyne
Synonyms
Butylmethylacetylene
2-Heptyne
2-Heptyne
甲基丁基乙炔
2-庚炔
CAS Number
1119-65-9
EC Number
214-285-6
MDL Number
MFCD00039970
Beilstein Number
1733563
PubChem SID
162076744
24864239
PubChem CID
14245

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1604133  LogD (pH = 7.4) 3.1604133 
Log P 3.1604133  Molar Refractivity 33.3706 cm3
Polarizability 12.564783 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
110-111 °C/747 mmHg(lit.) expand Show data source
110-111°C/747mm expand Show data source
112-113°C expand Show data source
Flash Point
11 °C expand Show data source
11°C(52°F) expand Show data source
51.8 °F expand Show data source
Density
0.745 g/mL at 25 °C(lit.) expand Show data source
0.753 expand Show data source
Refractive Index
1.4220 expand Show data source
n20/D 1.423(lit.) expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3295 expand Show data source
UN3295 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
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11 expand Show data source
11-36/37/38 expand Show data source
Safety Statements
16-23-33-62 expand Show data source
16-26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225 expand Show data source
H225-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P243-P301+P330+P331-P315 expand Show data source
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3295 3/PG 2 expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)3C≡CCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207575 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 388602 external link
Packaging
5 g in ampule

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