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基本情報
- CAS
128-51-8- 標準SMILES
CC(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C- InChIKey
AWNOGHRWORTNEI-RYUDHWBXSA-N- 分子式
- C13H20O2
- 平均分子量
- 208.3 g/mol
- 単同位体質量
- 208.14632988
名称と識別子
- 優先名称
- Nopyl acetate
- IUPAC
- 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl acetate
- 現地名
- ノピルアセテ-ト
- 英語名
- LIGNYL ACETATE
- 分子式
- C13H20O2
- 分子量
- 208.3
名称と別名
(-)-Nopyl acetateNopyl acetate, (-)-35836-72-7CitroviolNopol acetateF361JE87STOTX3UCY28V2-Norpinene-2-ethanol, 6,6-dimethyl-, acetateEC 800-940-9Bicyclo(3.1.1)hept-2-ene-2-ethanol, 6,6-dimethyl-, 2-acetate, (1R,5S)-DTXSID40189368(1R,5S)-2-(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl) ethyl acetate
名称をさらに表示
ノピルアセテ-ト2-アセトキシエチル-7，7-ジメチル-ビシクロ［3，1，1］ヘプト-2-エン酢酸2-(6,6-ジメチルビシクロ[3.1.1]ヘプタン-2-エン-2-イル)エチルリグニルアセタート6,6-ジメチルノルピナン-2-エン-2-エタノールアセタート2-{6,6-ジメチルビシクロ[3.1.1]ヘプタ-2-エン-2-イル}エチル アセタートノポールアセタートノピルアセタート酢酸[2-(7,7-ジメチルビシクロ[3.1.1]ヘプタ-2-エン-2-イル)エチル]酢酸2-(6,6-ジメチルビシクロ[3.1.1]ヘプタ-2-エン-2-イル)エチル酢酸リグニルNOPYL ACETATEnopylNopylacetatNopyl AcetanopolacetateDIHEPTYLACETATLIGNYL ACETATELIGNYL ACETATE USP/EP/BP
NSC 1286NSC-1286EINECS 204-891-9NSC-404963AI3-143806,6-Dimethyl-2-norpinene-2-ethanol, acetate2-Pinene-10-methyl acetate7,7-DIMETHYLBICYCLO(3.1.1)HEPT-2-ENE-2-ETHANOL ACETATE
データベース識別子
- CAS
128-51-8、35836-72-7- PubChem CID
- 929336
- DTXSID
DTXSID40189368- UNII
- F361JE87ST、OTX3UCY28V
- EC Number
- 204-891-9、800-940-9
- Nikkaji
- J1.180.867K
物性
構造計算による物性補完中
- XLogP
- 2.6
- 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
- 4
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 302
実験および物理化学的性質
CosmeticsMasking
Fragrances
Fragrance Ingredient ((1R)-Nopyl acetate) -> IFRA transparency List
Fragrance Ingredient (Nopyl acetate) -> IFRA transparency List
Physical DescriptionCBI; Liquid
物理化学的性質
- 沸点
- 253 °C · 253 °C(lit.)
- 比重(密度)
- 0.98 g/mL · 0.98 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.472(lit.)
- 闪点
- 230 °F · >230 °F
- 色
- 無色の液体で、木のような甘い香りがあり、適度な粘りがあります。
- 臭い (Odor)
- 100 %で。ハーブ · 100.00%で。ハーブ 酢酸リナリル ウッディーパイン ラベンダー
- においのタイプ
- ハーブ
- 化粧品成分の機能
- 香料
- InChI
- InChI=1/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3/t11-,12-/s3
- InChIKey
- AWNOGHRWORTNEI-KBLMMMSONA-N
- SMILES
- [C@@]12([H])C[C@@]([H])(CC=C1CCOC(=O)C)C2(C)C |&1:0,3,r|
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
Warning
H317 (81.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1716 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
危険有害性情報
Regulatory Information
Chemical: Bicyclo[3.1.1]hept-2-ene-2-ethanol, 6,6-dimethyl-, acetate
Bicyclo[3.1.1]hept-2-ene-2-ethanol, 6,6-dimethyl-, 2-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Bicyclo[3.1.1]hept-2-ene-2-ethanol, 6,6-dimethyl-, 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)
Status: Active Update: 13-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5563
Bicyclo3.1.1hept-2-ene-2-ethanol, 6,6-dimethyl-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Skin Sens. 1B (81.4%)
Skin Sens. 1B (100%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- 毒性
- The acute oral LD50 value in rats was reported as 3 ml/kg (2.4-3.6 ml/ kg) (Moreno, 1972a). The acute dermal LD50 value in rabbits was reported as > 2 g/kg (Moreno, 1972b).
化学と産業
用途と製造
U.S. Production2023: <75,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 14 consumer products that contain Nopyl Acetate in the following categories is provided:
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Cosmetics -> Masking
General Manufacturing Information
Other (requires additional information)
Bicyclo[3.1.1]hept-2-ene-2-ethanol, 6,6-dimethyl-, 2-acetate: ACTIVE
応用分野
説明Lignyl acetate was introduced in the years of shortage and high prices of Linalyl acetate, and it had a considerable mission to fill at that time. Although it is no longer considered as a “substitute for Linalylacetate” it has found its place in perfumery as a versatile and low-cost sweet and fruity ester for use in Citrus, Fougere, Bergamot, Neroli, Cologne and soap perfumes, fragrances for various household products, etc. For many purposes, it gives better results than Terpinyl acetate and it is only slightly more expensive. A few higher esters have been produced and made commercially available, but they have only minor importance in perfumery.
天然物の起源Has apparently not been reported to occur in nature.
調製方法
製造方法By acetylation of nopol (Bedoukian, 1967).
上流・下流製品情報
上流原料
関連反応
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化合物ノート
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