基本情報
- 標準SMILES
CC(=O)OCCC(C)CCC=C(C)C- InChIKey
JOZKFWLRHCDGJA-UHFFFAOYSA-N- 分子式
- C12H22O2
- 平均分子量
- 198.3 g/mol
- 単同位体質量
- 198.16197994
名称と識別子
- 優先名称
- Citronellyl Acetate
- IUPAC
- 3,7-dimethyloct-6-enyl acetate
- 現地名
- 酢酸 シトロネリル
- 英語名
- Citronellyl acetate
- 分子式
- C12H22O2
- 分子量
- 198.3
名称と別名
Citronellyl acetate150-84-53,7-dimethyloct-6-enyl acetate3,7-Dimethyl-6-octen-1-yl acetateAcetic acid, citronellyl ester6-Octen-1-ol, 3,7-dimethyl-, 1-acetate2-Octen-8-ol, 2,6-dimethyl-, acetateFEMA No. 2311FEMA No. 2981IZ420RT3OYDTXSID5051739NSC-4893
名称をさらに表示
酢酸 シトロネリル酢酸シトロネリル3,7-ジメチル-6-オクテン-1-オール=アセタートシトロネリル=アセタートシトロネロールアセタート酢酸3,7-ジメチル-6-オクテン-1-イル酢酸3,7-ジメチル-6-オクテニル3,7-ジメチル-6-オクテン-1-イルアセタート3,7-ジメチル-6-オクテン-1-オールアセタートβ-シトロネリルアセタートシトロネリルアセタートシトロネリルアセテ-ト酢酸3,7-ジメチル-6-オクテン-1-オール3，7-ジメチルオクタ-6-エン-1-イル＝アセタート酢酸3,7-ジメチルオクト-6-エン-1-イル酢酸シトロネリル, 96%3,7-Dimethyl-6-octenyl acetateCitronelly acetateAcetic acid ester leMongrassCephereine3,7-DIMETHYL-6-OCTEN-1-OL ACETATEFEMA 2311CephreineCitronellylacetat
RefChem:32710DTXCID5030294205-775-0266-837-03,7-Dimethyloct-6-en-1-yl acetateCitronellol acetate1-Acetoxy-3,7-dimethyloct-6-ene6-Octen-1-ol, 3,7-dimethyl-, acetate
データベース識別子
- CAS
150-84-5、67601-05-2、67650-82-2- PubChem CID
- 9017
- DTXSID
DTXSID5051739- ChEMBL
CHEMBL1453648- ChEBI
CHEBI:70478- UNII
- IZ420RT3OY
- EC Number
- 205-775-0、266-837-0
- Nikkaji
- J2.964E
物性
構造計算による物性
- XLogP
- 3.8
- 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
- 190
実験および物理化学的性質
LogP4.220
Density0.883-0.893
Solubility
soluble in alcohol, most fixed oils; insoluble in glycerol, propylene glycol, water
1 ml in 9 ml 70% alcohol (in ethanol)
Boiling Point
229.00 °C. @ 760.00 mm Hg
229 °C
Refractive Index1.440-1.450
Physical Description
Liquid
colourless liquid/fruity odour
Kovats Retention Index
1331；1331；1334；1332；1354；1336；1333；1314；1326；1331；1340；1333；1332；1335；1338；1332；1332；1332；1332；1338
1351.9；1353；1356；1351；1353；1354；1354；1355；1353；1348；1357；1347；1354；1353；1351；1349；1347；1335；1353；1358
1657；1662；1658；1666；1655；1658；1623；1648；1662；1648；1675；1663；1658；1649；1654；1692；1654；1673；1668；1668
物理化学的性質
- 融点
- 17.88 °C · 17.88°C (estimate)
- 沸点
- 240 °C · 240 °C(lit.)
- 比重(密度)
- 0.891 g/mL · 0.891 g/mL at 25 °C(lit.)
- 蒸気圧
- 1.97 Pa · 1.97Pa at 20℃
- 屈折率
- 20 · n20/D 1.445(lit.)
- FEMA
- 2311 · 2311 | CITRONELLYL ACETATE
- 闪点
- 218 °F · 218 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 100 mg/mL · DMSO : 100 mg/mL (504.29 mM; Need ultrasonic)
- 外見
- Liquid
- 色
- 無色の液体
- 臭い (Odor)
- フルーティーな香り
- においのタイプ
- 花柄
- 由来生物
- synthetic
- 水溶解度
- 実質的に不溶
- JECFA Number
- 57 · 57
- 主な用途
- フレーバーそして香料
- 化粧品成分の機能
- 香料
- InChI
- 1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
- InChIKey
- JOZKFWLRHCDGJA-UHFFFAOYSA-N
- SMILES
- CC(CCOC(C)=O)CC\C=C(\C)C
- LogP
- 4.9 at · 4.9 at 25℃
- CAS データベース
- 150 · 150-84-5(CAS DataBase Reference)
- NISTの化学物質情報
- Citronellyl acetate(150-84-5)
- EPAの化学物質情報
- Citronellol acetate (150-84-5)
化学的性質
化学的特性Citronellyl Acetate occurs in many essential oils either as one of its optical isomers or as the racemate. The odor of racemic citronellyl acetate differs little from that of the optical isomers. Racemic citronellyl acetate is a liquid with a fresh, fruity rose odor. It is often used as a fragrance, for example, for rose, lavender, and geranium notes as well as for eau de cologne with citrus nuances. Since it is relatively stable to alkali, it can be used in soaps and detergents. Citrus flavors acquire specific character through the addition of citronellyl acetate; it is also used to round off other fruit flavors.
安全と法規制
GHS分類
GHS Classification
Warning
H315 (> 99.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (14.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H411 (97.6%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2000 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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: 6-Octen-1-ol, 3,7-dimethyl-, acetate
Regulation (EC) No 1831/2003 (amended)
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 6-Octen-1-ol, 3,7-dimethyl-, 1-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: 10-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5472
Citronellyl acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 6-Octen-1-ol, 3,7-dimethyl-, acetate: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (> 99.9%)；Eye Irrit. 2 (14.5%)；Aquatic Chronic 2 (97.6%)
法規制情報
Regulatory Information
Chemical: 6-Octen-1-ol, 3,7-dimethyl-, acetate
Regulation (EC) No 1831/2003 (amended)
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 6-Octen-1-ol, 3,7-dimethyl-, 1-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: 10-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5472
Citronellyl acetate: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RH3422500
- 毒性
- LD50 orl-rat: 6800 mg/kg FCTXAV 11,1011,73
- hs_code
- 29153900
- risk_code
- 36/37/38
- 消防法
- 危-4-3-III
- safety_code
- 24/25-37-26
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsExtracellular；Membrane
用途と製造
U.S. Production2023: 8,500,000 - <10,000,000 lb；2022: 8,500,000 - <10,000,000 lb；2021: 8,500,000 - <10,000,000 lb；2020: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesOther；Fragrance
IFRA Fragrance Standards
Citronellyl acetate
Citronellyl acetate; 3,7-Dimethyl-6-octen-1-ol acetate; 3,7-Dimethyl-6-octen-1-yl acetate; 3,7-Dimethyloct-6-en-1-yl acetate; 6-Octen-1-ol, 3,7-dimethyl-, acetate; Acetic acid, citronellyl ester; laevo-Citronellyl acetate; 3,7-Dimethyloct-6-enyl acetate; 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate (3S)-; 6-Octen-1-ol, 3,7-dimethyl-, acetate (S)-; (S)-3,7-Dimethyloct-6-en-1-yl acetate; (-)-3,7-dimethyloct-6-enyl acetate; alpha-Citronellyl acetate; 3,7-Dimethyl-(6-or 7-)octen-1-yl acetate; 3,7-Dimethyl-(6-or 7-)octen-1-yl ethanoate; 3,7-Dimethyloct-7-en-1-yl acetate; 7-Octen-1-ol, 3,7-dimethyl-, acetate; 3,7-Dimethyl-7-octen-1-yl acetate; 3,7-Dimethyl-7-octen-1-yl ethanoate; (S)-3,7-Dimethyloct-7-enyl acetate; Rhodinyl acetate; Rhodinyl ethanoate; l-Citronellyl acetate (commercial name)
IFRA_STD_248.pdf
51
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Household ProductsInformation on 41 consumer products that contain Citronellyl Acetate in the following categories is provided:；• Auto Products；• Commercial / Institutional；• Inside the Home；• Personal Care
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Cosmetics -> Masking
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing；All Other Chemical Product and Preparation Manufacturing
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate: ACTIVE
Restriction Limits in the Finished Product (%)
0.49 [Products applied to the lips]
0.15 [Products applied to the axillae]
2.0 [Products applied to the face/body using fingertips]
2.7 [Products related to fine fragrances]
0.70 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.70 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
応用分野
用途食品: バナナのフルーツフレーバーとして着香目的で用いられています。
天然物の起源Reported in the oil of citronella, Chamaecyparis lawsoniana Parl, orange juice, lemon juice, lemon and grapefruit peel oil, swangi (Citrus hystrix D.C.), ginger, tarragon, myrtle leaf, nutmeg, Cympogon citralis oil and beer.
使用Citronellyl acetate is used as a reactant, and oxidized by ruthenium tetroxide catalyst in presence of acetonitrile.
調製方法
製造方法By esterification of citronellol with acetic acid or acetic anhydride.
上流・下流製品情報
上流原料
サプライヤー3 社
上海珈得尔化学技术有限公司021-4007787-550 400-7787-550 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
補足説明
定義本品は、酢酸(*)とシトロネロール(*)とのエステルである。参照表示名称：酢酸, シトロネロール
定義ChEBI: A monoterpenoid that is the acetate ester of citronellol. It has been isolated from Citrus hystrix.
関連反応
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