Basic information
- CAS
105-96-4- Standard SMILES
CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C- InChIKey
CJFLBOQMPJCWLR-UHFFFAOYSA-N- Molecular formula
- C22H42O4
- Average molar mass
- 370.6 g/mol
- Monoisotopic mass
- 370.30830982
Names & identifiers
- Preferred name
- bis(6-Methylheptyl) adipate
- IUPAC
- bis(6-methylheptyl) hexanedioate
- English name
- bis(6-methylheptyl) adipate
- Molecular formula
- C22H42O4
- Molecular weight
- 370.56648
Names & synonyms
Bis(6-methylheptyl) adipate105-96-41PN0D86IXJHALLSTAR DIOABIS(6-METHYLHEPTYL)ADIPATEEINECS 203-348-3DTXSID60274043Hexanedioic acid, bis(6-methylheptyl) esterADIPIC ACID, BIS(6-METHYLHEPTYL) ESTERHEXANEDIOIC ACID, 1,6-BIS(6-METHYLHEPTYL) ESTERRefChem:568951DTXCID907388
Show more names
Hexanedioic acid di(6-methylheptyl) esterHexanedioic acid bis(6-methylheptyl) esterHexanedioic acid,1,6-bis(6-methylheptyl) ester
203-348-3Bis(6-methylheptyl) hexanedioateUNII-1PN0D86IXJPlasthall DIOAMonoplex DIOADIISOCTYL ADIPATEDSSTox_CID_7388DSSTox_RID_78432
Database identifiers
- CAS
105-96-4- PubChem CID
- 66932
- DTXSID
DTXSID60274043- ChEMBL
CHEMBL3184158- UNII
- 1PN0D86IXJ
- EC Number
- 203-348-3
- Nikkaji
- J182.204G
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 19
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- FDA UNII
- 1 PN0D86IXJ · 1PN0D86IXJ
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Suppliers3 total
武汉盈邦医药有限公司+86-13296627870; +86-13971566811 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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