Butylphthalide

C₁₂H₁₄O₂CAS 6066-49-5190.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₄O₂
Molar mass: 190.24 g/mol
Exact mass: 190.0994 Da
Density: 1.068–1.074 g/mL
Boiling point: 138–139 °C (at 6 Torr)
logP: 3.09Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation31.2% of notifiers
H319 Causes serious eye irritation31.2% of notifiers
H335 May cause respiratory irritation30.5% of notifiers

Aggregated from 128 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

6066-49-5

SMILES

CCCCC1OC(=O)c2ccccc21

InChIKey

HJXMNVQARNZTEE-UHFFFAOYSA-N

InChI

InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

Weigh it out

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

Names and synonyms

10 names

3-Butyl-1,3-dihydro-2-benzofuran-1-one
1(3H)-Isobenzofuranone, 3-butyl-
Phthalide, 3-butyl-
3-Butyl-1(3H)-isobenzofuranone
3-n-Butylphthalide
3-Butylphthalide
(±)-3-Butylphthalide
3-Butyl-3H-2-benzofuran-1-one
L-3-N-Butylphthalide
L-NBP

Work with Butylphthalide

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

1,3-Dihydro-3-oxo-1-isobenzofuranacetic acid4743-58-255 % similar Bis(2-ethylhexyl) phthalate117-81-752 % similar Dibutyl phthalate84-74-250 % similar Dipentyl phthalate131-18-049 % similar Di-n-octyl phthalate117-84-048 % similar Diheptyl phthalate3648-21-348 % similar Dihexyl phthalate84-75-348 % similar Dinonyl 1,2-benzenedicarboxylate84-76-448 % 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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