基本情報
- CAS
141-12-8- 標準SMILES
CC(=O)OC/C=C(/C)CCC=C(C)C- InChIKey
HIGQPQRQIQDZMP-FLIBITNWSA-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
- Neryl acetate
- IUPAC
- [(2Z)-3,7-dimethylocta-2,6-dienyl] acetate
- 現地名
- 酢酸 ネリル
- 英語名
- NERYL ACETATE
- 分子式
- C12H20O2
- 分子量
- 196.29
名称と別名
Neryl acetate141-12-8Nerol acetatecis-Geranyl acetate(Z)-3,7-Dimethylocta-2,6-dien-1-yl acetateNeryl ethanoate[(2Z)-3,7-dimethylocta-2,6-dienyl] acetate(2Z)-3,7-dimethylocta-2,6-dien-1-yl acetateNSC-72031FEMA No. 27732,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)-Neryl acetate (natural)
名称をさらに表示
酢酸 ネリルネリルアセタート(2Z)-3,7-ジメチル-2,6-オクタジエン-1-オールアセタートcis-ゲラニルアセタート酢酸(2Z)-3,7-ジメチル-2,6-オクタジエニル(2Z)-3,7-ジメチル-2,6-オクタジエニル=アセタートネロールアセタート酢酸ネリルネロルアセタート酢酸(Z)-3,7-ジメチル-2,6-オクタジエニルネリルアセテ-トFEMA 27732,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2Z)-FEMA 2733Acid nerylNeryl esterNerylacetat
UNII-OF82IJU18HOF82IJU18Hcis-3,7-Dimethyl-2,6-octadien-1-ol acetateEINECS 205-459-2BRN 17228142,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (2Z)-AI3-358173,7-Dimethyl-2,6-octadienyl acetate, (Z)-
データベース識別子
- CAS
141-12-8- PubChem CID
- 1549025
- DTXSID
DTXSID2047068- ChEMBL
CHEMBL2268549- ChEBI
CHEBI:141210- UNII
- OF82IJU18H
- EC Number
- 205-459-2
- Nikkaji
- J102.179F
物性
構造計算による物性
- XLogP
- 3.5
- 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
- 6
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 233
実験および物理化学的性質
Density0.905-0.914
Solubility1 ml in 1 ml 95% alcohol (in ethanol)
Boiling Point134 °C (25 mm Hg)
Refractive Index1.458-1.464
Physical Description
Liquid
colourless to pale yellow liquid/sweet, floral odour
Kovats Retention Index
1342；1342；1340；1342；1340；1342；1342；1344；1344；1340；1342；1342；1334；1345；1345；1345；1340；1340；1341；1341
1359.8；1358；1367；1364；1366；1367；1365；1381；1365；1386；1379；1362；1364；1362；1362；1355；1357；1365；1362；1365
1737；1725；1724；1726；1725；1703；1722；1735；1719；1721；1717；1725；1690；1705；1680；1706；1706；1700；1723；1723
物理化学的性質
- 融点
- 25 °C · <25 °C
- 沸点
- 134 °C25 · 134 °C25 mm Hg(lit.)
- 比重(密度)
- 0.91 g/mL · 0.91 g/mL at 25 °C(lit.)
- 蒸気圧
- 2.39 · 2.39-3.63Pa at 20℃
- FEMA
- 2773 · 2773 | NERYL ACETATE
- 屈折率
- 20 · n20/D 1.460(lit.)
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 16.6% (298 of 1799) of reports.
Warning
H315 (77.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (77.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H412 (72.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P272, P273, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1799 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 298 of 1799 reports by companies.；There are 11 notifications provided by 1501 of 1799 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)-
Regulation (EC) No 1831/2003 (amended)
2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2Z)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2Z)- 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: 11-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/21334
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (2Z)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Simple esters of geraniol and nerol: Human health tier II assessment
化学と産業
用途と製造
U.S. Production2023: 100,000 - <250,000 lb；2022: 250,000 - <400,000 lb；2021: 250,000 - <400,000 lb；2020: 100,000 - <250,000 lb
Consumer UsesFragrance
Industry UsesFragrance；Other
Household ProductsInformation on 14 consumer products that contain Neryl Acetate in the following categories is provided:；• Auto Products；• Commercial / Institutional；• Inside the Home
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Other (requires additional information)；All Other Chemical Product and Preparation Manufacturing；Soap, Cleaning Compound, and Toilet Preparation Manufacturing
2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2Z)-: ACTIVE
応用分野
説明Neryl acetate has a very sweet, floral, orange-blossom and roselike odor. It is initially fresh and pungent, and then a honey-like flavor with a raspberry undertone. Neryl acetate may be prepared by esterification of nerol with acetic acid; also prepared from myrcene by hydrobromination and esterification.
天然物の起源Reported found in the essential oils of lemon, neroli, and petitgrain bigarade, in sweet and bitter orange, lemon, grapefruit, lime, black currants, grapes, celery, ginger, Mentha oils, nutmeg, thyme, hop oil, white wine, cocoa, tea, passion fruit, sweet marjoram, cardamom, lovage leaf, myrtle leaf and berry, buchu oil, lemon balm, clary sage, eucalyptus oil and mastic gum leaf oil
一般的な説明cis-3,7-Dimethyl-2,6-octadien-1-yl acetate (Neryl acetate) is the major component of lavender volatile oils.
関連反応
2 件
化合物ノート
読み込み中…