α-异甲基紫罗兰酮（CAS 127-51-5）：分子式 C14H22O、分子量 206.32。
| CAS号 | 127-51-5 |
|---|---|
| 分子式 | C14H22O |
| 分子量 | 206.32 |
| 沸点 | 76.00 °C. @ 0.30 mm Hg |
| LogP | 4.315 |
| 应用领域 | Use Classification: Fragrance Ingredients、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、Industry Uses: Fragrance、Consumer Uses: Fragrance、Household Products: Cosmetics product ingredient: 3-Methyl-4-(2、6、6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (ALPHA-ISOMETHYL IONONE、Methyl ionones)、Alpha-isomethyl ionone is a fragrance allergen. Fragrance allergens are hazardous only to individuals who suffer from fragrance allergies. The Cosmetic Fragrance and Flavor Ingredient Right to Know Act of 2020 requires fragrance allergens included in Annex III of the EU Cosmetics Regulation No. 1223、2009 be reported to the California Department of Public Health. Fragrance allergens are only required to be reported if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per million) or in a leave-on cosmetic product at a concentration at or above 0.001 percent (10 parts per million).、For more information、you can visit the fragrance allergens webpage on the California Safe Cosmetics Program website:、https:、www.cdph.ca.gov、Programs、CCDPHP、DEODC、OHB、CSCP、Pages、FragranceAllergens.aspx、Product count: 14592、Information on 407 consumer products that contain alpha-Isomethyl ionone in the following categories is provided:、• Auto Products、• Commercial、Institutional、• Inside the Home、• Personal Care、U.S. Production: 2023: 2、500、000 - <4、000、000 lb、2022: 2、2021: 4、000 - <5、2020: 2、General Manufacturing Information: Soap、Cleaning Compound、and Toilet Preparation Manufacturing、All Other Chemical Product and Preparation Manufacturing、Other (requires additional information)、3-Buten-2-one、3-methyl-4-(2、6-trimethyl-2-cyclohexen-1-yl)-: ACTIVE |
登记用途：Use Classification: Fragrance Ingredients、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、Industry Uses: Fragrance、Consumer Uses: Fragrance、Household Products: Cosmetics product ingredient: 3-Methyl-4-(2、6、6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (ALPHA-ISOMETHYL IONONE、Methyl ionones)、Alpha-isomethyl ionone is a fragrance allergen. Fragrance allergens are hazardous only to individuals who suffer from fragrance allergies. The Cosmetic Fragrance and Flavor Ingredient Right to Know Act of 2020 requires fragrance allergens included in Annex III of the EU Cosmetics Regulation No. 1223、2009 be reported to the California Department of Public Health. Fragrance allergens are only required to be reported if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per million) or in a leave-on cosmetic product at a concentration at or above 0.001 percent (10 parts per million).、For more information、you can visit the fragrance allergens webpage on the California Safe Cosmetics Program website:、https:、www.cdph.ca.gov、Programs、CCDPHP、DEODC、OHB、CSCP、Pages、FragranceAllergens.aspx、Product count: 14592、Information on 407 consumer products that contain alpha-Isomethyl ionone in the following categories is provided:、• Auto Products、• Commercial、Institutional、• Inside the Home、• Personal Care、U.S. Production: 2023: 2、500、000 - <4、000、000 lb、2022: 2、2021: 4、000 - <5、2020: 2、General Manufacturing Information: Soap、Cleaning Compound、and Toilet Preparation Manufacturing、All Other Chemical Product and Preparation Manufacturing、Other (requires additional information)、3-Buten-2-one、3-methyl-4-(2、6-trimethyl-2-cyclohexen-1-yl)-: ACTIVE。
α-异甲基紫罗兰酮 是一种化工化合物，登记 CAS 号为 127-51-5，分子式 C14H22O（分子量 206.32）。
登记 CAS 号：127-51-5
其分子式 C14H22O 由 14 个碳、22 个氢、1 个氧 组成。
别名/同义词：α-异甲基紫罗兰酮 · α-iso-Methylionone
α-异甲基紫罗兰酮 的 CAS 登记号为 127-51-5。
分子式 C14H22O，分子量 206.32。
别名/同义词：α-异甲基紫罗兰酮、α-iso-Methylionone。
登记用途：Use Classification: Fragrance Ingredients、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、Industry Uses: Fragrance、Consumer Uses: Fragrance、Household Products: Cosmetics product ingredient: 3-Methyl-4-(2、6、6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (ALPHA-ISOMETHYL IONONE、Methyl ionones)、Alpha-isomethyl ionone is a fragrance allergen. Fragrance allergens are hazardous only to individuals who suffer from fragrance allergies. The Cosmetic Fragrance and Flavor Ingredient Right to Know Act of 2020 requires fragrance allergens included in Annex III of the EU Cosmetics Regulation No. 1223、2009 be reported to the California Department of Public Health. Fragrance allergens are only required to be reported if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per million) or in a leave-on cosmetic product at a concentration at or above 0.001 percent (10 parts per million).、For more information、you can visit the fragrance allergens webpage on the California Safe Cosmetics Program website:、https:、www.cdph.ca.gov、Programs、CCDPHP、DEODC、OHB、CSCP、Pages、FragranceAllergens.aspx、Product count: 14592、Information on 407 consumer products that contain alpha-Isomethyl ionone in the following categories is provided:、• Auto Products、• Commercial、Institutional、• Inside the Home、• Personal Care、U.S. Production: 2023: 2、500、000 - <4、000、000 lb、2022: 2、2021: 4、000 - <5、2020: 2、General Manufacturing Information: Soap、Cleaning Compound、and Toilet Preparation Manufacturing、All Other Chemical Product and Preparation Manufacturing、Other (requires additional information)、3-Buten-2-one、3-methyl-4-(2、6-trimethyl-2-cyclohexen-1-yl)-: ACTIVE。
α-异甲基紫罗兰酮（CAS 127-51-5）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 127-51-5 |
|---|---|
| PubChem CID | 5372174 |
| Molecular formula | C14H22O |
| Molecular weight | 206.17 g/mol |
| IUPAC name | (E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one |
| InChIKey | JRJBVWJSTHECJK-PKNBQFBNSA-N |
| UNII (FDA) | 9XP4LC555B |
| ChEBI ID | CHEBI:179835 |
| FEMA number | 2714 |
| JECFA number | 404 |
| Molecular Weight | 206.32 |
|---|---|
| XLogP3 | 3.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Exact Mass | 206.167065321 |
| Monoisotopic Mass | 206.167065321 |
| Topological Polar Surface Area | 17.1 |
| Heavy Atom Count | 15 |
| Boiling Point | 76.00 °C. @ 0.30 mm Hg |
|---|---|
| Boiling Point | 238 °C |
| Density | 0.925-0.934 |
| LogP | 4.315 |
| Refractive Index | 1.498-1.503 |
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one; (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one; RefChem:1068240; 204-846-3; Alpha-isomethylionone; 127-51-5; Cetone alpha; Isomethyl-alpha-ionone; alpha-iso-Methylionone; Isonaline 70; (E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one; alpha-isomethyl ionone; 3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one; FEMA No. 2714; Isomethylionone, alpha-; .alpha.-Cetone
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Floral No safety concern at current levels of intake when used as a flavouring agent |
|---|---|
| GHS notification summary | 1.9% (37 / 1992) |
| GHS notification summary | 1.9% (37 / 1992) |
|---|---|
| Reported hazard statements | H315 (78.1%), H317 (88.6%), H319 (70.7%), H411 (87.7%), H412 (10.2%), H400, H410 |
This chemical does not meet GHS hazard criteria for 1.9% (37 of 1992) of reports.
H315 (78.1%): Causes skin irritation [Warning Skin corrosion/irritation]
α-iso-Methylionone is identified by CAS 127-51-5, molecular formula C14H22O and molecular weight 206.17 g/mol. UNII 9XP4LC555B; ChEBI 179835; InChIKey JRJBVWJSTHECJK-PKNBQFBNSA-N. Boiling Point: 76.00 °C. @ 0.30 mm Hg; Boiling Point: 238 °C; Density: 0.925-0.934.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: α-iso-Methylionone