2,3-庚二酮（CAS 96-04-8）：分子式 C7H12O2、分子量 128.17。
| CAS号 | 96-04-8 |
|---|---|
| 分子式 | C7H12O2 |
| 分子量 | 128.17 |
| 沸点 | 64.00 °C. @ 18.00 mm Hg |
| LogP | 1 |
| 应用领域 | Use Classification: Fragrance Ingredients、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: 2、3-Heptanedione: ACTIVE |
登记用途：Use Classification: Fragrance Ingredients、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: 2、3-Heptanedione: ACTIVE。
2,3-庚二酮 是一种化工化合物，登记 CAS 号为 96-04-8，分子式 C7H12O2（分子量 128.17）。
登记 CAS 号：96-04-8
其分子式 C7H12O2 由 7 个碳、12 个氢、2 个氧 组成。
别名/同义词：2,3-庚二酮 · Acetylvaleryl · 2,3-Heptanedione
2,3-庚二酮 的 CAS 登记号为 96-04-8。
分子式 C7H12O2，分子量 128.17。
别名/同义词：2,3-庚二酮、Acetylvaleryl、2,3-Heptanedione。
登记用途：Use Classification: Fragrance Ingredients、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: 2、3-Heptanedione: ACTIVE。
2,3-庚二酮（CAS 96-04-8）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 96-04-8 |
|---|---|
| PubChem CID | 60983 |
| Molecular formula | C7H12O2 |
| Molecular weight | 128.08 g/mol |
| IUPAC name | heptane-2,3-dione |
| InChIKey | FJPGAMCQJNLTJC-UHFFFAOYSA-N |
| UNII (FDA) | DK55DDE86P |
| ChEBI ID | CHEBI:88623 |
| FEMA number | 2543 |
| JECFA number | 415 |
| Molecular Weight | 128.17 |
|---|---|
| XLogP3 | 1 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 128.083729621 |
| Monoisotopic Mass | 128.083729621 |
| Topological Polar Surface Area | 34.1 |
| Heavy Atom Count | 9 |
| Boiling Point | 64.00 °C. @ 18.00 mm Hg |
|---|---|
| Boiling Point | 62 °C (20 mm Hg) |
| Density | 0.917-0.923 |
| Refractive Index | 1.413-1.416 |
2,3-HEPTANEDIONE; 96-04-8; Heptane-2,3-dione; Acetyl valeryl; Valerylacetyl; Acetyl pentanoyl; FEMA No. 2543; DK55DDE86P; EINECS 202-472-5; NSC 31668; NSC-31668; DTXSID4059128; 2,3-HEPTANDIONE [FCC]; 2,3-HEPTANEDIONE [FHFI]; 2,3-HEPTANDIONE; RefChem:442606
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Dairy No safety concern at current levels of intake when used as a flavouring agent |
|---|
| Reported hazard statements | H226 (100%), H317 (90.2%) |
|---|
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H317 (90.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]
2,3-Heptanedione is identified by CAS 96-04-8, molecular formula C7H12O2 and molecular weight 128.08 g/mol. UNII DK55DDE86P; ChEBI 88623; InChIKey FJPGAMCQJNLTJC-UHFFFAOYSA-N. Boiling Point: 64.00 °C. @ 18.00 mm Hg; Boiling Point: 62 °C (20 mm Hg); Density: 0.917-0.923.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: Acetylvaleryl