Citronellyl Acetate 分子结构式
HCID9017

Citronellyl Acetate

3,7-dimethyloct-6-enyl acetate

C12H22O2198.3 g/molCAS 150-84-5

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

已同步
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

共 83 条
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-4893RefChem: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

REACTIONS

相关反应

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