Diheptyl phthalate
PubChem CID: 19284
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| Compound Synonyms | DIHEPTYL PHTHALATE, 3648-21-3, Di-n-heptyl phthalate, Heptyl phthalate, 1,2-Benzenedicarboxylic acid, diheptyl ester, Di-n-Heptylphthalate, diheptyl benzene-1,2-dicarboxylate, Phthalic Acid Diheptyl Ester, Phthalic acid, diheptyl ester, N-Diheptyl phthalate, HSDB 344, Diheptyl ester of phthalic acid, CHEBI:34677, Diheptyl 1,2-benzenedicarboxylate, UNII-IE05VO8P8P, EINECS 222-885-4, IE05VO8P8P, MFCD00043680, BRN 2336623, DTXSID8040779, 1,2-Benzenedicarboxylic acid diheptyl ester, DTXCID608662, DIHEPTYL PHTHALATE [HSDB], Phthalic acid, bis-n-heptyl ester, 4-09-00-03180 (Beilstein Handbook Reference), Phthalic acid, bis-n-heptyl ester 100 microg/mL in Acetonitrile, Diisoheptyl Phthalate (mixture of C7 isomers), diheptylphthalate, C7-Rich Di-C6-8-branched Alkyl Esters-1,2-Benzenedicarboxylic Acid, , Dinheptylphthalate, Dinheptyl phthalate, NDiheptyl phthalate, Diheptyl phthalate, 97%, Epitope ID:140106, BIDD:ER0462, SCHEMBL124977, CHEMBL2140472, Diheptyl 1,2benzenedicarboxylate, C22H34O4, DAA64821, Tox21_303892, AKOS015838912, CS-W011819, Diheptyl phthalate, analytical standard, HY-W011103, NCGC00164188-01, NCGC00356968-01, SY040431, CAS-3648-21-3, 1,2Benzenedicarboxylic acid, diheptyl ester, NS00015469, S10653, 1,2-Benzenedicarboxylic acid, 1,2-diheptyl ester, Q2943515, Diisoheptyl Phthalate (mixture of C7 primary and secondary chains), 1,2-Benzenedicarboxylic acid, diisoheptyl ester (9CI), Diisoheptyl phthalate, Jayflex 77, Jayflex DIHP 77 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16236 |
| Iupac Name | diheptyl benzene-1,2-dicarboxylate |
| Prediction Hob | 0.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | 8.0 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQCXWCOOWVGKMT-UHFFFAOYSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -6.901 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.315 |
| Synonyms | 1,2-Benzenedicarboxylic acid diheptyl ester, DHPP, Di-N-heptyl phthalate, Di-N-heptylphthalate, Heptyl phthalate, Phthalic acid diheptyl ester, 1,2-Benzenedicarboxylate diheptyl ester, Di-N-heptyl phthalic acid, Di-N-heptylphthalic acid, Heptyl phthalic acid, Phthalate diheptyl ester, Diheptyl phthalic acid |
| Compound Name | Diheptyl phthalate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -4.856331230769232 |
| 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 |
| Smiles | CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzoic acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Persicaria Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all