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Details
Spectral Data
Additional Data
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Molecule
20028915
Chemical name(s)
Methylacetylene
Chemical formula
C
3
H
4
Molecular weight
40.0639
Number of double bond equivalents (DBEs)
2.0
Number of all rings, size of smallest set of smallest rings
0, 0
Canonical name(s)
C#CC
(SMILES)
prop-1-yne (IUPAC from
ACD/Name
)
1-propyne (Index from
ACD/Name
)
InChI=1S/C3H4/c1-3-2/h1H,2H3 (INChI)
MWWATHDPGQKSAR-UHFFFAOYSA-N (InChI Key)
InChI=1/C3H4/c1-3-2/h1H,2H3 (InChI with fixed H layer)
CAS-Number
74-99-7
Additional information
ChEBI
;
Links from Unichem:
EPA (Environmental Protection Agency) CompTox Dashboard;Brenda;Nikkaji;Nikkaji;MolPort;SureChEMBL;FDA/USP Substance Registration System (SRS);Human Metabolome Database (HMDB);PubChem Compounds;PubChem... (truncated)
Molecule keywords
DOI
10.18716/nmrshiftdb2/20028915
13C Spectrum
20078007 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unknown
Solvent
Unknown
Field Strength [MHz]
Unknown
Assignment Method
Unknown
Literature
Additional comments
Additional information
Spectrum categories
Speclib
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