β-紫罗兰酮（CAS 79-77-6）：分子式 C13H20O、分子量 192.30。
| CAS号 | 79-77-6 |
|---|---|
| 分子式 | C13H20O |
| 分子量 | 192.30 |
| 熔点 | -35 °C |
| 沸点 | 284 °F at 18 mmHg (NTP, 1992) |
| LogP | 2.9 |
| 应用领域 | Fragrance、Fragrance Ingredients |
登记用途：Fragrance、Fragrance Ingredients。
β-紫罗兰酮 是一种化工化合物，登记 CAS 号为 79-77-6，分子式 C13H20O（分子量 192.30）。
登记 CAS 号：79-77-6
其分子式 C13H20O 由 13 个碳、20 个氢、1 个氧 组成。
别名/同义词：β-紫罗兰酮 · Beta-Ionone
β-紫罗兰酮 的 CAS 登记号为 79-77-6。
分子式 C13H20O，分子量 192.30。
别名/同义词：β-紫罗兰酮、Beta-Ionone。
登记用途：Fragrance、Fragrance Ingredients。
β-紫罗兰酮（CAS 79-77-6）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 79-77-6 |
|---|---|
| PubChem CID | 638014 |
| Molecular formula | C13H20O |
| Molecular weight | 192.15 g/mol |
| IUPAC name | (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one |
| InChIKey | PSQYTAPXSHCGMF-BQYQJAHWSA-N |
| UNII (FDA) | A7NRR1HLH6 |
| ChEBI ID | CHEBI:32325 |
| FEMA number | 2595 |
| JECFA number | 389 |
| Molecular Weight | 192.30 |
|---|---|
| XLogP3 | 2.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Exact Mass | 192.151415257 |
| Monoisotopic Mass | 192.151415257 |
| Topological Polar Surface Area | 17.1 |
| Heavy Atom Count | 14 |
| Boiling Point | 284 °F at 18 mmHg (NTP, 1992) |
|---|---|
| Boiling Point | 271 °C at 760 mm Hg |
| Boiling Point | 266.00 to 269.00 °C. @ 760.00 mm Hg |
| Boiling Point | 239 °C |
| Melting Point | -35 °C |
| Flash Point | > 113 °C (> 235 °F) - closed cup |
| Solubility | In water, 169 mg/L at 25 °C |
| Density | 0.9461 at 20/4 °C |
| Density | 0.940-0.947 |
| Vapor Pressure | 0.054 mm Hg at 25 °C |
BETA-IONONE; (E)-beta-Ionone; trans-beta-Ionone; (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one; (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one; 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one; FEMA No. 2595; DTXSID4021769; A7NRR1HLH6; (E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one; 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-; NSC-46137; NSC-402758; DTXCID901769; CHEBI:32325; [E]-4-[2,6,6-trimethyl-1-cyclohexen-1-yl]-3-buten-2-one
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Floral, Violet beta-CYCLOCITRYLIDENEACETONE |
|---|---|
| GHS notification summary | 2.2% (40 / 1855) |
| GHS notification summary | 2.2% (40 / 1855) |
|---|---|
| Reported hazard statements | H411 (97.8%), H401, H315, H317 |
This chemical does not meet GHS hazard criteria for 2.2% (40 of 1855) of reports.
H411 (97.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Beta-Ionone is identified by CAS 79-77-6, molecular formula C13H20O and molecular weight 192.15 g/mol. UNII A7NRR1HLH6; ChEBI 32325; InChIKey PSQYTAPXSHCGMF-BQYQJAHWSA-N. Boiling Point: 284 °F at 18 mmHg (NTP, 1992); Boiling Point: 271 °C at 760 mm Hg; Boiling Point: 266.00 to 269.00 °C. @ 760.00 mm Hg.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: Beta-Ionone