Basic information
- CAS
131298-44-7- Standard SMILES
CCC(CCC(C)C)COC(=O)c1ccccc1- InChIKey
HNDYULRADYGBDU-UHFFFAOYSA-N- Molecular formula
- C16H24O2
- Average molar mass
- 248.36 g/mol
- Monoisotopic mass
- 248.17763
Names & identifiers
- Preferred name
- (2-Ethyl-5-methylhexyl) benzoate
- IUPAC
- (2-ethyl-5-methylhexyl) benzoate
- English name
- Isodecyl benzoate
- Molecular formula
- C17H26O2
- Molecular weight
- 262.39
Names & synonyms
(2-ethyl-5-methylhexyl) benzoateIsodecyl benzoatebenzoic acid C9-11 alkyl esters, branchedBenzoic acid, C9-11-branched alkyl estersBenzoic acid, C9-11 , C10-rich, branched alkyl esters
Database identifiers
- CAS
131298-44-7- PubChem CID
- 86229
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Boiling point
- 161 °C5 · 161 °C5 mm Hg(lit.)
- Density
- 0.954 g/mL · 0.954 g/mL at 25 °C(lit.)
- vapor pressure
- 0.008 Pa · 0.008Pa at 25℃
- refractive index
- 20 · n20/D 1.49(lit.)
- Flash point
- 230 °F · >230 °F
- Water Solubility
- 68.6 μg/L · 68.6μg/L at 20℃
- InChI
- InChI=1S/C17H26O2/c1-15(2)11-7-4-3-5-10-14-19-17(18)16-12-8-6-9-13-16/h6,8-9,12-13,15H,3-5,7,10-11,14H2,1-2H3
- InChIKey
- HNDYULRADYGBDU-UHFFFAOYSA-N
- SMILES
- C(OCCCCCCCC(C)C)(=O)C1=CC=CC=C1
- LogP
- 6.1 at · 6.1 at 21℃
- Indirect Additives used in Food Contact Substances
- ALKYL(C9-11) BENZOATE, BRANCHED
- FDA 21 CFR
- 175.105 · 175.105
- EPA Substance Registry System
- 9 · Benzoic acid, C9-11-branched alkyl esters (131298-44-7)
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319
- REACH Registrations
- Active
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Suppliers20 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
武汉科美沃化工有限公司+86-2785736489 +8618171418573 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
湖北摆渡化学有限公司027-59106051 13627137652 · [email protected]
爆牛贸易重庆有限公司+86-023-6139-8061 +86-86-13650506873 · [email protected]
湖北信康医药化工有限公司027-027-59308705 18871579363 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
湖北拓邦化工有限公司027-59106185 13986192185 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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