Diheptyl phthalate

C₂₂H₃₄O₄CAS 3648-21-3362.51 g/mol

Open in Covalent MOL file

Ester

Properties

Molecular formula: C₂₂H₃₄O₄
Molar mass: 362.51 g/mol
Exact mass: 362.2457 Da
Density: 0.99 g/mL
Melting point: below 40 °C
Boiling point: 360 °C
Flash point: 224 °C (closed cup)
Water solubility: 100 mg/L
logP: 5.94Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 14

Hazards

Warning

H315 Causes skin irritation90.7% of notifiers
H319 Causes serious eye irritation90.7% of notifiers
H335 May cause respiratory irritation90.7% of notifiers
H361 Suspected of damaging fertility or the unborn child100% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

3648-21-3

SMILES

CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC

InChIKey

JQCXWCOOWVGKMT-UHFFFAOYSA-N

InChI

InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3

Weigh it out

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

Names and synonyms

7 names

1,2-Benzenedicarboxylic acid, 1,2-diheptyl ester
Phthalic acid, diheptyl ester
1,2-Benzenedicarboxylic acid, diheptyl ester
Heptyl phthalate
Di-n-heptyl phthalate
Sansocizer DHP
Bis-heptyl phthalate

Work with Diheptyl phthalate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Di-n-octyl phthalate117-84-0100 % similar Dihexyl phthalate84-75-3100 % similar Dinonyl 1,2-benzenedicarboxylate84-76-4100 % similar Didecyl phthalate84-77-5100 % similar Dipentyl phthalate131-18-097 % similar Dibutyl phthalate84-74-287 % similar Hexyl salicylate6259-76-378 % similar n-Octyl salicylate6969-49-978 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

7-[(1R,2S)-2-[(1E,3S,5S)-3-Hydroxy-5-methyl-1-nonenyl]-5-oxo-3-cyclopenten-1-yl]-2-heptenoic acid853998-94-4

Elsewhere

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