2-Methoxy-6,7,8,9-tetrahydro-benzocyclohepten-5-one

C₁₂H₁₄O₂CAS 6500-65-8190.24 g/mol

Open in Covalent MOL file

Ether Ketone

Properties

Molecular formula: C₁₂H₁₄O₂
Molar mass: 190.24 g/mol
Exact mass: 190.0994 Da
logP: 2.60Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

6500-65-8

SMILES

COC1=CC2=C(C=C1)C(=O)CCCC2

InChIKey

WLRMIOGKWITDNU-UHFFFAOYSA-N

InChI

InChI=1S/C12H14O2/c1-14-10-6-7-11-9(8-10)4-2-3-5-12(11)13/h6-8H,2-5H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

2-Methoxy-6,7,8,9-tetrahydrobenzocyclohepten-5-one

Work with 2-Methoxy-6,7,8,9-tetrahydro-benzocyclohepten-5-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

6-Methoxy-1-tetralone1078-19-991 % similar 5-Methoxy-1-indanone5111-70-680 % similar 7-Methoxy-1-tetralone6836-19-771 % similar 6-Methoxy-1-indanone13623-25-162 % similar 3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenone13575-75-257 % similar Benzosuberone826-73-353 % similar 6-Chloro-1-tetralone26673-31-451 % similar 6-Hydroxy-3,4-dihydro-1(2H)-naphthalenone3470-50-651 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Cinnamyl propionate103-56-0 1-(4-Methoxyphenyl)-1-penten-3-one104-27-8 4-(4′-Hydroxyphenyl)cyclohexanone105640-07-1 4-Vinylbenzyl glycidyl ether113538-80-0 1-Methyl-7-methoxy-2-tetralone1204-23-5 Ethyl 3-(4-methylphenyl)-2-propenoate20511-20-0 4'-(3-Methyl-2-butyenyloxy)benzaldehyde28090-12-2 3-(4-(1-Methylethyl)phenyl)-2-propenoic acid3368-21-6

Elsewhere

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