Basic information
- CAS
109-31-9- Standard SMILES
CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC- InChIKey
MJOKHGMXPJXFTG-UHFFFAOYSA-N- Molecular formula
- C21H40O4
- Average molar mass
- 356.5 g/mol
- Monoisotopic mass
- 356.29265975
Names & identifiers
- Preferred name
- Dihexyl azelate
- IUPAC
- dihexyl nonanedioate
- English name
- DI-N-HEXYL AZELATE
- Molecular formula
- C21H40O4
- Molecular weight
- 356.54
Names & synonyms
dihexyl nonanedioateDi-n-hexyl azelateDIHEXYL AZELATE109-31-9Nonanedioic acid, dihexyl esterAzelaic acid, dihexyl esterPlastolein 9051Plastolein 9050Plastolein 9051 DHNZNonanedioic acid, 1,9-dihexyl esterDTXSID9047623HSDB 5389
Show more names
DnHaPriplast 3013plastolein9051plastolein9050Dihexyl azelaate
Di-n-hexylester kyseliny azelaoveEINECS 203-664-1F3BBD41PQ1Di-n-hexylester kyseliny azelaove [Czech]DIHEXYL AZELATE [HSDB]DTXCID7027623Dinhexyl azelateRefChem:587638
Database identifiers
- CAS
109-31-9- PubChem CID
- 7985
- DTXSID
DTXSID9047623- ChEMBL
CHEMBL3184936- UNII
- F3BBD41PQ1
- EC Number
- 203-664-1
- Nikkaji
- J22.145G
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 20
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 285
Experimental & physicochemical properties
PlasticizersPlastics & Rubber -> Other Plasticizers
Density0.927 @ 20 °C
Color/FormLIQUID
Flash Point204 °C
Boiling Point216 °C @ 5 MM HG
Melting PointFP: -10 °C
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description
Liquid
Liquid; [HSDB] Clear liquid with a mild ester odor; [MSDSonline]
Collision Cross Section210.8 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID9047623]
Autoignition Temperature238 °C.
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 Classification
This chemical does not meet GHS hazard criteria for 100% (16 of 16) of all reports.
Not Classified
Aggregated GHS information provided per 16 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Nonanedioic acid, dihexyl ester
Nonanedioic acid, 1,9-dihexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Nonanedioic acid, 1,9-dihexyl 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)
Hazards SummaryNo significant adverse effects observed in long term studies with rats and dogs; [HSDB]
Hazard Classes and CategoriesNot Classified
Safety & protection
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Toxicology
Non-Human Toxicity Excerpts
Chemistry & industry
Pharmacology
Metabolism/Metabolites...THE LOW TOXICITY...IS DUE TO ITS PASSAGE UNCHANGED THROUGH THE BODY, OR RATHER, TO EXCRETION OR METABOLISM OF THE TWO SUBSTANCES ARISING FROM ITS HYDROLYSIS IN THE BODY, AZELAIC ACID & HEXYL ALCOHOL.
Absorption, Distribution and Excretion
...THE LOW TOXICITY...IS DUE TO ITS PASSAGE UNCHANGED THROUGH THE BODY, OR RATHER, TO EXCRETION OR METABOLISM OF THE TWO SUBSTANCES ARISING FROM ITS HYDROLYSIS IN THE BODY, AZELAIC ACID & HEXYL ALCOHOL.
IT IS KNOWN THAT AZELAIC ACID CAN BE RAPIDLY EXCRETED IN THE URINE IN DOGS, RABBITS, & HUMANS. /AZELAIC ACID/
Uses & manufacturing
Uses
Used as plasticizer for polyvinyl chloride, vinyl copolymers, cellulose resins, polypropylene food wrap, and various other resins; [HSDB]
PLASTICIZER FOR VARIOUS RESINS, PARTICULARLY POLYVINYL CHLORIDE & VINYL COPOLYMERS
PLASTICIZER, EG, FOR CELLULOSE & VINYL RESINS
PLASTICIZER FOR POLYPROPYLENE FOOD WRAP
U.S. Production
2023: 75,000 - <500,000 lb
(1977) AT LEAST 4.54X10+7 GRAMS
(1982) PROBABLY GREATER THAN 2.27X10+6 GRAMS
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesPlasticizer
Methods of ManufacturingTRANSESTERIFICATION OR ESTERIFICATION OF N-HEXYL ALCOHOL WITH EITHER DIMETHYL AZELATE OR AZELAIC ACID
Formulations/Preparations"PLASTOLEIN" /IS A/ TRADEMARK FOR VINYL PLASTICIZERS, INCLUDING DI-N-HEXYL AZELATE... /PLASTOLEIN/
General Manufacturing Information
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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