BENZENEPROPANOIC ACID, 3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXY-, 1,6-HEXANEDIYL ESTER


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	U7W3Z36N61
EPA CompTox	DTXSID0027985

Structure


InChI Key	ZVVFVKJZNVSANF-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cc(CCC(=O)OCCCCCCOC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C
InChI	InChI=1S/C40H62O6/c1-37(2,3)29-23-27(24-30(35(29)43)38(4,5)6)17-19-33(41)45-21-15-13-14-16-22-46-34(42)20-18-28-25-31(39(7,8)9)36(44)32(26-28)40(10,11)12/h23-26,43-44H,13-22H2,1-12H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C40H62O6
Molecular Weight	638.45
AlogP	9.5
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	93.06
Heavy Atoms	46.0

Cross References

Resources	Reference
CAS NUMBER	35074-77-2
NORMAN SUSDAT
FDA SRS	U7W3Z36N61
PubChem	64870
ChemSpider	58400.0

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).