Dioctyl adipate (DOA) (CAS 123-79-5) — formula C22H42O4, molecular weight 370.6.
Dioctyl adipate (DOA) is a chemical compound with CAS registry number 123-79-5 and molecular formula C22H42O4 (molecular weight 370.6).
CAS number: 123-79-5
Its molecular formula C22H42O4 comprises 22 C, 42 H, 4 O atoms.
Also known as: Dioctyl adipate (DOA) · Adipic acid di-n-octyl ester · DIOCTYL ADIPATE
The CAS registry number of Dioctyl adipate (DOA) is 123-79-5.
Molecular formula C22H42O4, molecular weight 370.6.
It is also registered under: Dioctyl adipate (DOA), Adipic acid di-n-octyl ester, DIOCTYL ADIPATE.
Public-database records for Dioctyl adipate (DOA) (CAS 123-79-5), reproduced here for independent cross-checking.
| GHS notification summary | 75.8% (135 / 178) |
|---|---|
| Reported hazard statements | H315 (24.2%), H319 (24.2%) |
This chemical does not meet GHS hazard criteria for 75.8% (135 of 178) of all reports.
H315 (24.2%): Causes skin irritation [Warning Skin corrosion/irritation]
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT FDA Inventory of Food Contact Substances Listed in 21 CFR: FCS Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Dairy |
|---|---|
| GHS notification summary | 75.8% (135 / 178) |
| 沸点 | 396.00 to 398.00 °C. @ 760.00 mm Hg |
|---|---|
| 沸点 | 396-398 °C |
| 熔点 | 7.49 °C (280.65 K) |
| 熔点 | 9.5 - 9.8 °C |
| 溶解度 | In water, 0.78 mg/l @ 22 °C |
| 溶解度 | 0.78 mg/L @ 22 °C (exp) |
| 密度 | 1.2145X10+8 kmol/cu m @ 7.49 °C (280.65 K) |
| 密度 | 0.924-0.930 (20 °C) |
| 蒸气压 | 0.00000085 [mmHg] |
| 蒸气压 | 8.50X10-7 mm Hg @ 20 °C |
| CAS Registry Number | 123-79-5 |
|---|---|
| PubChem CID | 31271 |
| 分子式 | C22H42O4 |
| 分子量 | 370.31 g/mol |
| IUPAC 名称 | dioctyl hexanedioate |
| InChIKey | NEHDRDVHPTWWFG-UHFFFAOYSA-N |
| UNII（FDA） | 2BD76YG9SI |
| ChEBI 编号 | CHEBI:168986 |
| FEMA 编号 | 4476 |
| JECFA 编号 | 1968 |
Dioctyl adipate; 123-79-5; Dioctyl hexanedioate; Di-n-octyl adipate; Hexanedioic acid, dioctyl ester; Dicaprylyl adipate; Adipic acid, dioctyl ester; 1,6-dioctyl hexanedioate; 2BD76YG9SI; NSC-16201; DTXSID2021606; FEMA NO. 4476; DEHA compound; RefChem:920377; di-2-ethyl-hexyl adipate; DTXCID701606
| 分子量 | 370.6 |
|---|---|
| XLogP3 | 7.4 |
| 氢键供体数 | 0 |
| 氢键受体数 | 4 |
| 可旋转键数 | 21 |
| 精确质量 | 370.30830982 |
| 单同位素质量 | 370.30830982 |
| 拓扑极性表面积 | 52.6 |
| 重原子数 | 26 |
| 形式电荷 | 0 |
DIOCTYL ADIPATE is identified by CAS 123-79-5, molecular formula C22H42O4 and molecular weight 370.31 g/mol. UNII 2BD76YG9SI; ChEBI 168986; InChIKey NEHDRDVHPTWWFG-UHFFFAOYSA-N. 沸点: 396.00 to 398.00 °C. @ 760.00 mm Hg; 沸点: 396-398 °C; 熔点: 7.49 °C (280.65 K).
Source: PubChem / Wikidata; the batch COA governs where values differ.
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