Basic information
- CAS
5444-75-7- Standard SMILES
CCCCC(CC)COC(=O)c1ccccc1- InChIKey
UADWUILHKRXHMM-UHFFFAOYSA-N- Molecular formula
- C15H22O2
- Average molar mass
- 234.33 g/mol
- Monoisotopic mass
- 234.16197994
Names & identifiers
- Preferred name
- 2-Ethylhexyl benzoate
- IUPAC
- 2-ethylhexyl benzoate
- English name
- Benzoic acid 2-ethylhexyl ester
- Molecular formula
- C15H22O2
- Molecular weight
- 234.33
Names & synonyms
2-Ethylhexyl benzoateEthylhexyl benzoateBenzoic acid, 2-ethylhexyl ester2-Ethyl-1-hexanol benzoateDTXSID4041654UNII-R63ZWW1A13R63ZWW1A13FINSOLV EBEINECS 226-641-8NSC 19155NSC-19155HI-ESTER B 508
Show more names
Velate 368t-5-DECEN-1-CYNETRANS-5-DECEN-1-YNEBENZOIC ACID 2-ETHYLHEXY2-Ethylhexyl Benzoate >
DTXCID2021654FEMA NO. 4630EC 226-641-81-HEXANOL, 2-ETHYL-, BENZOATERefChem:86979ETHYLHEXYL BENZOATE [INCI]226-641-8UADWUILHKRXHMM-UHFFFAOYSA-N
Database identifiers
- CAS
5444-75-7- PubChem CID
- 94310
- DTXSID
DTXSID4041654- ChEMBL
CHEMBL3184685- UNII
- R63ZWW1A13
- EC Number
- 226-641-8
- Nikkaji
- J210.483K
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 207
Experimental & physicochemical properties
Density0.963-0.973 (20 °C)
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point120-121 °C (3 mm Hg)
Refractive Index1.487-1.497
Physical Description
Liquid
Colourless clear oily liquid; Ethereal aroma
Kovats Retention Index
1674
1735
2598
Physicochemical properties
- Boiling point
- 170 °C · 170 °C / 20mmHg
- Density
- 0 · 0,97 g/cm3
- vapor pressure
- 37 Pa · 37Pa at 20℃
- FEMA
- 4630 · 4630 | 2-ETHYLHEXYL BENZOATE
- refractive index
- 1.489 · 1.4890-1.4930
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 21.8% (49 of 225) of reports.
Danger
H360 (13.3%): May damage fertility or the unborn child [Danger Reproductive toxicity]；H360F (46.2%): May damage fertility [Danger Reproductive toxicity]；H413 (18.7%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P203, P273, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 225 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 49 of 225 reports by companies.；There are 5 notifications provided by 176 of 225 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Benzoic acid, 2-ethylhexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-ethylhexyl 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: No longer Valid Update: 09-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11596
Benzoic acid, 2-ethylhexyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesRepr. 1B (13.3%)；Repr. 1B (46.2%)；Aquatic Chronic 4 (18.7%)
Toxicology
Chemistry & industry
Uses & manufacturing
UsesCIR ingredient: Ethylhexyl Benzoate
U.S. Production2023: 700,000 - <850,000 lb；2022: 5,500,000 - <7,000,000 lb；2021: 5,500,000 - <7,000,000 lb；2020: 5,500,000 - <7,000,000 lb
Consumer UsesPlasticizer；Diluent
Industry UsesPlasticizer；Surfactant (surface active agent)；Processing aids not otherwise specified
Household ProductsInformation on 125 consumer products that contain 2-Ethylhexyl benzoate in the following categories is provided:；• Home Maintenance；• Inside the Home
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Cosmetics -> Skin conditioning; Emollient; Solvent
General Manufacturing Information
Paint and Coating Manufacturing；All Other Basic Organic Chemical Manufacturing；Textiles, apparel, and leather manufacturing
Benzoic acid, 2-ethylhexyl ester: ACTIVE
Applications
UsesEthylhexyl benzoate is a carboxylic acid ester derivative and can be used as an intermediate in organic synthesis.
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
Related reactions
5 records
Compound notes
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