Basic information
- CAS
35074-77-2- Standard SMILES
CC(C)(C)c1cc(CCC(=O)OCCCCCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O- InChIKey
ZVVFVKJZNVSANF-UHFFFAOYSA-N- Molecular formula
- C40H62O6
- Average molar mass
- 638.9 g/mol
- Monoisotopic mass
- 638.4546397
Names & identifiers
- Preferred name
- Hexamethylene glycol bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate)
- IUPAC
- 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
- English name
- Hexamethylene bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate]
- Molecular formula
- C40H62O6
- Molecular weight
- 638.92
Names & synonyms
Show more names
Database identifiers
- CAS
35074-77-2- PubChem CID
- 64870
- DTXSID
DTXSID0027985- UNII
- U7W3Z36N61
- EC Number
- 252-346-9
- Nikkaji
- J46.618B
Properties
Computed structural properties
- XLogP
- 11.2
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 19
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 805
Experimental & physicochemical properties
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physicochemical properties
- Melting point
- 102 · 102-105°C
- Boiling point
- 648.1 · 648.1±55.0 °C(Predicted)
- Density
- 1.032 · 1.032±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 12.03 · 12.03±0.40(Predicted)
- form
- Solid
- color
- Off-White
- Indirect Additives used in Food Contact Substances
- HEXAMETHYLENEBIS (3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMATE)
- FDA 21 CFR
- 177.247 · 177.2470; 177.2480; 178.2010;178.3570
- FDA UNII
- 7 W3Z36N61 · U7W3Z36N61
- EPA Substance Registry System
- 1 · 1,6-Hexanediyl bis[3,5-di-tert-butyl-4-hydroxyhydrocinnamte] (35074-77-2)
- TSCA
- TSCA listed
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 73.6% (298 of 405) of all reports.
Warning
H336 (14.8%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]
P261, P271, P273, P304+P340, P319, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 405 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1,6-hexanediyl ester
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1,1'-(1,6-hexanediyl) ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1,1'-(1,6-hexanediyl) ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 07-01-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16505
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1,6-hexanediyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- tsca
- TSCA listed
- REACH Registrations
- Active
Chemistry & industry
Uses & manufacturing
General Manufacturing Information
Plastics Product Manufacturing
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1,1'-(1,6-hexanediyl) ester: ACTIVE
Suppliers59 total
Related reactions
Compound notes
Loading…