Basic information
- CAS
40379-24-6- Standard SMILES
CC(=O)OCCC(C)CC(C)(C)C- InChIKey
DGKXDLCVQSQVBC-UHFFFAOYSA-N- Molecular formula
- C11H22O2
- Average molar mass
- 186.29 g/mol
- Monoisotopic mass
- 186.16197994
Overview
Isononyl acetate appears as a clear colorless liquid with a sweet ester odor. Less dense than water. Vapors heavier than air. Eye contact may cause irritation. Frequent or prolonged skin contact may cause irritation and dermatitis. Vapors irritate the eyes and respiratory tract and may cause headaches and dizziness. Vapors are anesthetic and may have other central nervous system effects. Vapors may also cause liver and kidney disorder. Ingestion of the liquid into the respiratory system may cause bronchopneumonia or pulmonary edema.
Names & identifiers
- Preferred name
- 3,5,5-Trimethylhexyl acetate
- IUPAC
- 3,5,5-trimethylhexyl acetate
- English name
- 3,5,5-TRIMETHYLHEXYL ACETATE
- Molecular formula
- C11H22O2
- Molecular weight
- 186.29
Names & synonyms
3,5,5-Trimethylhexyl acetateNonanyl acetate1-Hexanol, 3,5,5-trimethyl-, acetateEINECS 261-245-9DTXSID00412703,5,5-Trimethylhexan-1-ol acetateUNII-9HMD71U17ZBRN 1758391VANORIS9HMD71U17ZAcetic Acid 3,5,5-Trimethylhexyl Ester1-Hexanol, 3,5,5-trimethyl-, 1-acetate
Show more names
INONYL ACETATEISONONYLACETATNONISYL ACETATEaceticacidtrimethylester3,5,5-Trimethylhexylacetat3,5,5-trimethyl-1-hexanoacetate3,5,5-Trimethylhexan-1-olacetate3,5,5-Trimethylhexyl Acetate >
3,5,5-Trimethyl-1-hexanol, acetateDTXCID8021270EC 261-245-9ACETIC ACID, 3,5,5-TRIMETHYLHEXYL ESTER4-02-00-00168 (Beilstein Handbook Reference)RefChem:91311254-898-6261-245-9
Database identifiers
- CAS
40379-24-6、58430-94-7- PubChem CID
- 42745
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 156
Experimental & physicochemical properties
Fragrances
Fragrance Ingredient (3,5,5-Trimethylhexyl acetate) -> IFRA transparency List
Fragrance Ingredient (Isononyl acetate (isomer unspecified)) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Physical Description
Isononyl acetate appears as a clear colorless liquid with a sweet ester odor. Less dense than water. Vapors heavier than air. Eye contact may cause irritation. Frequent or prolonged skin contact may cause irritation and dermatitis. Vapors irritate the eyes and respiratory tract and may cause headaches and dizziness. Vapors are anesthetic and may have other central nervous system effects. Vapors may also cause liver and kidney disorder. Ingestion of the liquid into the respiratory system may cause bronchopneumonia or pulmonary edema.
Liquid; Other Solid; CBI
Physicochemical properties
- Melting point
- -26 °C · -26°C (estimate)
- Boiling point
- 209 °C · 209 °C
- Density
- 0 · 0,87 g/cm3
- vapor pressure
- 1.36 hPa · 1.36hPa at 25℃
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 11.6% (192 of 1661) of reports.
Warning
H315 (85.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1661 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
This chemical does not meet GHS hazard criteria for 70.2% (127 of 181) of all reports.
Hazard information
Regulatory Information
Chemical: 1-Hexanol, 3,5,5-trimethyl-, acetate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1-Hexanol, 3,5,5-trimethyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Hexanol, 3,5,5-trimethyl-, 1-acetate 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: Isononyl acetate (EC: 254-898-6)
REACH registered substance: 3,5,5-trimethylhexyl acetate (EC: 261-245-9)
1-Hexanol, 3,5,5-trimethyl-, acetate: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelCombustible Liquid
Fire HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Health HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesSolvent
Industry UsesFragrance
Household ProductsInformation on 78 consumer products that contain Trimethylhexyl Acetate in the following categories is provided:
Use Classification
Fragrance Ingredients
Fragrance Ingredients
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
1-Hexanol, 3,5,5-trimethyl-, 1-acetate: ACTIVE
Applications
OccurrenceHas apparently not been reported to occur in nature.
Preparation methods
PreparationFrom trimethylhexanol by acetylation (Arctander, 1969).
Upstream & downstream products
Downstream products
Suppliers42 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…