Basic information
- Standard SMILES
CCCCCCOC(=O)/C=C/C(=O)OCCCCCC- InChIKey
QMCVOSQFZZCSLN-VAWYXSNFSA-N- Molecular formula
- C16H28O4
- Average molar mass
- 284.39 g/mol
- Monoisotopic mass
- 284.19875938
Names & identifiers
- Preferred name
- Dihexyl fumarate
- IUPAC
- dihexyl (E)-but-2-enedioate
- English name
- DI-N-HEXYL FUMARATE
- Molecular formula
- C16H28O4
- Molecular weight
- 284.39
Names & synonyms
Show more names
Database identifiers
- CAS
19139-31-2- PubChem CID
- 5271574
- DTXSID
DTXSID00893393- ChEMBL
CHEMBL3247954- UNII
- 6B3O343SS2
- EC Number
- 105-225-9、242-833-4
- Nikkaji
- J34.714K、J520.515H
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 14
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 256
Experimental & physicochemical properties
Physicochemical properties
- Boiling point
- 346.88 °C · 346.88°C (rough estimate)
- Density
- 1.0052 · 1.0052 (rough estimate)
- vapor pressure
- 0.03 Pa · 0.03Pa at 25℃
- refractive index
- 1.435 · 1.4350 (estimate)
- storage temp.
- Amber Vial, Refrigerator, Under inert atmosphere
- solubility
- Chloroform (Slightly)
- form
- Oil
- color
- Pale Beige to Light Beige
- Odor
- 100 % · at 100.00 %. fresh floral green magnolia plastic herbal cortex
- Odor Type
- herbal
- Water Solubility
- 150 μg/L · 150μg/L at 20℃
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 7 at · 7 at 35℃
- Indirect Additives used in Food Contact Substances
- HEXYL FUMARATE
- FDA 21 CFR
- 175.105 · 175.105; 175.300; 176.170
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 B3O343SS2 · 6B3O343SS2
- EPA Substance Registry System
- 2 · 2-Butenedioic acid (2E)-, dihexyl ester (19139-31-2)
- TSCA
- TSCA listed
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 99.9% (1521 of 1523) of all reports.
Not Classified
Aggregated GHS information provided per 1523 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Butenedioic acid, (E)-, dihexyl ester
2-Butenedioic acid (2E)-, 1,4-dihexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Butenedioic acid (2E)-, 1,4-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)
REACH registered substance: Dihexyl fumarate (EC: 242-833-4)
2-Butenedioic acid (2E)-, dihexyl 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
All Other Chemical Product and Preparation Manufacturing
2-Butenedioic acid (2E)-, 1,4-dihexyl ester: ACTIVE
Applications
UsesNot confined to the Chamomile type of herbaceous notes, DI-N-hexyl fumarate can supply fixation of the herbaceous notes in Lavender, Geranium, Lavandin, Rosemary, Clary sage, etc. and it blends well into Fougeres, Chypres, Oriental types, etc.DI-N-hexyl fumarate has the advantage of being much less expensive than the TigIic and Angelic esters, and since Fumaric acid is commercially available in high grade of purity, it also offers an ester free from isomers (until recently, Tiglic acid was not available at reasonable cost unless accompanied by a considerable amount of Angelic acid).
Suppliers22 total
Related reactions
No reaction records under the current filter.
Linked notes
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