Marvin  09141111032D          

  5  4  0  0  0  0            999 V2000
    7.8481  -11.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5626  -11.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771  -11.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9915  -11.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7060  -11.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <ID>
CHEBI:62891

> <NAME>
crotyl alcohol

> <DEFINITION>
A primary alcohol in which the hydroxy function is bonded to a CH3CH=CHCH2‒ (crotyl) group.

> <STAR>
3

> <SYNONYM>
Propenylcarbinol; Crotonyl alcohol; 3-Methylallyl alcohol; 2-Butenyl alcohol; 2-Butenol; 2-Butene-1-ol

> <IUPAC_NAME>
but-2-en-1-ol

> <FORMULA>
C4H8O

> <MASS>
72.10570

> <MONOISOTOPIC_MASS>
72.05751

> <CHARGE>
0

> <SMILES>
CC=CCO

> <INCHI>
InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3

> <INCHIKEY>
WCASXYBKJHWFMY-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1719374

> <CAS_REGISTRY_NUMBER>
6117-91-5

> <REAXYS_REGISTRY_NUMBER>
1719374

> <CHEMIDPLUS>
6117-91-5

> <NIST_CHEMISTRY_WEBBOOK>
6117-91-5

$$$$