Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看IDENTITY
结构与身份
- 标准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
- 单同位素质量
- 198.16197994
COMPUTED
结构计算性质
- XLogP
- 3.8
- 极性表面积
- 26.3 Ų
- 氢键供体
- 0
- 氢键受体
- 2
- 可旋转键
- 7
- 重原子
- 14
- 形式电荷
- 0
- 复杂度
- 190
PROPERTIES
实验与物化性质
LogP
4.220
Density
0.883-0.893
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 Index
1.440-1.450
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
GHS
GHS分类
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.
HAZARDS
危害信息
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 Information
IMAP assessments - 6-Octen-1-ol, 3,7-dimethyl-, acetate: Human health tier I assessment
Hazard Classes and Categories
Skin Irrit. 2 (> 99.9%);Eye Irrit. 2 (14.5%);Aquatic Chronic 2 (97.6%)
REGULATORY
法规信息
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
PHARMACOLOGY
药理信息
Cellular Locations
Extracellular;Membrane
USES
用途与制造
U.S. Production
2023: 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 Uses
Fragrance
Industry Uses
Other;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 Products
Information 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)]
ALIASES
名称与别名
REACTIONS
相关反应
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