基本情報
- CAS
1118-39-4- 標準SMILES
C=CC(=C)CCCC(C)(C)OC(C)=O- InChIKey
DCXXKSXLKWAZNO-UHFFFAOYSA-N- 分子式
- C12H20O2
- 平均分子量
- 196.29 g/mol
- 単同位体質量
- 196.14632988
名称と識別子
- 優先名称
- Myrcenylacetate
- IUPAC
- (2-methyl-6-methylideneoct-7-en-2-yl) acetate
- 現地名
- 2-メチル-6-メチレン-7-オクテン-2-オールアセタート
- 英語名
- PSEUDO LINALYL ACETATE
- 分子式
- C12H20O2
- 分子量
- 196.29
名称と別名
myrcenylacetateRefChem:1090075Myrcenyl acetate1118-39-4Neobergamate2-methyl-6-methylideneoct-7-en-2-yl acetatePseudo linalyl acetate7-OCTEN-2-OL, 2-METHYL-6-METHYLENE-, ACETATE(2-methyl-6-methylideneoct-7-en-2-yl) acetate7-Octen-2-ol, 2-methyl-6-methylene-, 2-acetateDTXSID40474164BS9397SE5
名称をさらに表示
ミルセニルアセタート酢酸2-メチル-6-メチレン-7-オクテン-2-イル2-メチル-6-メチレン-7-オクテン-2-オールアセタート酢酸3-メチレン-7-メチル-1-オクテン-7-イールMyrcenylacetatmyrcenylaceticacid,myrcenylester2-ACETOXY-2-METHYL-6-METHYLENE-7-OCTENE2-methyl-6-methylene-7-octen-2-oacetate3-methylene-7-methyl-1-octen-7-ylacetate
bergamyl acetateAcetic acid, myrcenyl esterEINECS 214-262-0BRN 1768049UNII-4BS9397SE52-Methyl-6-methylene-7-octen-2-yl acetate3-Methylene-7-methyl-1-octen-7-yl acetateAcetic acid, 2-methyl-6-methylene-7-octen-2-yl ester
データベース識別子
- CAS
1118-39-4、69103-01-1- PubChem CID
- 14235
- DTXSID
DTXSID4047416- ChEMBL
CHEMBL3186281- UNII
- 4BS9397SE5
- EC Number
- 214-262-0
- Nikkaji
- J42.533H
物性
構造計算による物性
- XLogP
- 3.6
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 7
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 226
実験および物理化学的性質
FragrancesFragrance Ingredient (Myrcenyl acetate) -> IFRA transparency List
Physical DescriptionLiquid
物理化学的性質
- 沸点
- 273.19 °C · 273.19°C (rough estimate)
- 比重(密度)
- 0.9884 · 0.9884 (rough estimate)
- 蒸気圧
- 9.3 Pa · 9.3Pa at 24℃
- 屈折率
- 1.448 · 1.4480 (estimate)
- 溶解性
- Insoluble in water, soluble in alcohol and oils.
- 外見
- 液体
- 色
- 無色の液体
- 臭い (Odor)
- ウッディコロンのような香り
- においのタイプ
- 柑橘類
- 水溶解度
- 49.6 mg/L · 49.6mg/L at 24℃
- 化粧品成分の機能
- 香料
- LogP
- 4.4 at · 4.4 at 25℃
- EPAの化学物質情報
- 7 · 7-Octen-2-ol, 2-methyl-6-methylene-, acetate (1118-39-4)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 98.4% (1519 of 1544) of all reports.
Not Classified
Aggregated GHS information provided per 1544 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 7-Octen-2-ol, 2-methyl-6-methylene-, acetate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
7-Octen-2-ol, 2-methyl-6-methylene-, 2-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 7-Octen-2-ol, 2-methyl-6-methylene-, 2-acetate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Myrcenyl acetate (EC: 214-262-0)
7-Octen-2-ol, 2-methyl-6-methylene-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
安全データ
- tsca
- TSCA listed
- 毒性
- LD50 orl-rat: 6300 mg/kg FCTXAV 14(6),601,76
化学と産業
用途と製造
U.S. Production2022: 221,463 lb
Industry UsesOther
Household ProductsInformation on 2 consumer products that contain Myrcenyl Acetate in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
7-Octen-2-ol, 2-methyl-6-methylene-, 2-acetate: ACTIVE
応用分野
天然物の起源Has apparently not been reported to occur in nature
使用Myrcenyl acetate has been found to be used in perfumery as a modifier in lavender fragrances and as a blender in citrus fragrances. It gives very interesting effects with Styrax products, with Patchouli and Bergamot in “Oriental” types, and it is also used in artificial essential oils. Myrcenyl acetate is a major component of the product known as Pseudo Linalyl Acetate (1.F. F.) or “Neobergamate” (Naarden) and other specialities. These specialities are extremely complex mixtures from a reaction involving Myrcene and Acetic anhydride. Myrcenyl acetate has, in proper dilution, a very pleasant Pear-like aroma (and taste), but the Propionate is even more pleasant.
調製方法
製造方法By cold acetylation of myrcenol (Arctander, 1969).
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