Bergamottin
Properties
- Molecular formula
- C21H22O4
- Molar mass
- 338.40 g/mol
- Exact mass
- 338.1518 Da
- Melting point
- 53.5–54.5 °C
- logP
- 5.61Crippen estimate
- Polar surface area
- 52.6 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 6
- Double bonds
- EE/Z, in SMILES order
Hazards
Warning
- H317 May cause an allergic skin reaction97.8% of notifiers
Aggregated from 92 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501
Identifiers
CAS number
7380-40-7SMILES
CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12InChIKey
DBMJZOMNXBSRED-OQLLNIDSSA-NInChI
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
7 names
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3,7-dimethyl-2,6-octadienyl)oxy]-, (E)-
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]-
- 4-[[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy]-7H-furo[3,2-g][1]benzopyran-7-one
- Bergamotine
- Bergaptin
- 5-Geranoxypsoralen
Work with Bergamottin
Similar compounds
Isoimperatorin482-45-182 % similar
Notopterol88206-46-670 % similar
Auraptene495-02-362 % similar
Bergapten484-20-852 % similar
Phellopterin2543-94-452 % similar
Oxypeucedanin737-52-050 % similar
Imperatorin482-44-049 % similar
(+)-Oxypeucedanin hydrate2643-85-848 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds