RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0002964
RefMet name	Diisodecyl phthalate
Systematic name	bis(8-methylnonyl) benzene-1,2-dicarboxylate
Synonyms	PubChem Synonyms
Exact mass	446.339610 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C28H46O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	130609 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5 -12,15-18,21-22H2,1-4H3
InChIKey	ZVFDTKUVRCTHQE-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Phthalate esters
Distribution of Diisodecyl phthalate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Diisodecyl phthalate
External Links
Pubchem CID	33599
ChEBI ID	34709
KEGG ID	C14578
HMDB ID	HMDB0251351
ChEMBL DB	CHEMBL3183266
Spectral data for Diisodecyl phthalate standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	2   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)