uspto-grants-1978_12 · 10.6084/m9.figshare.5104873.v1 · US04129700
查看
IDENTITY
结构与身份
- 标准SMILES
- CC(CCO)CCCC(C)(C)O
- InChIKey
- FPCCDPXRNNVUOM-UHFFFAOYSA-N
- 分子式
- C10H22O2
- 平均分子量
- 174.28 g/mol
- 单同位素质量
- 174.16197994
COMPUTED
结构计算性质
- XLogP
- 1.9
- 极性表面积
- 40.5 Ų
- 氢键供体
- 2
- 氢键受体
- 2
- 可旋转键
- 6
- 重原子
- 12
- 形式电荷
- 0
- 复杂度
- 110
PROPERTIES
实验与物化性质
Density
0.922-0.930
Solubility
slightly soluble in water; soluble in alcohol and oils
1 ml in 1 ml 60% alcohol (in ethanol)
Boiling Point
263 °C; 156 °C (15 mm Hg)
Refractive Index
1.455-1.460
Physical Description
Colorless liquid with a mild floral odor; [Fleurchem MSDS]
colourless very viscous liquid; mild sweet odour
GHS
GHS分类
GHS Classification
This chemical does not meet GHS hazard criteria for 91.1% (1520 of 1669) of all reports.
Not Classified；Reported as not meeting GHS hazard criteria by 1520 of 1669 companies (only 8.9% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 1669 reports by companies from 4 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1520 of 1669 reports by companies.；There are 2 notifications provided by 149 of 1669 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.
HAZARDS
危害信息
Regulatory Information
Chemical: 1,7-Octanediol, 3,7-dimethyl-
Status: Active Update: 23-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23805
1,7-Octanediol, 3,7-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards Summary
A mild skin irritant; [RTECS] Fragrance ingredient with positive human patch test results (6% in 218 patients), but insufficient data to classify as established contact allergen in humans; [EC: SCCS] Safe when used as a flavoring agent in food; [JECFA] An irritant; [Fleurchem MSDS] See Citronellol.
Hazard Classes and Categories
Not Classified
REGULATORY
法规信息
Regulatory Information
Chemical: 1,7-Octanediol, 3,7-dimethyl-
Status: Active Update: 23-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23805
1,7-Octanediol, 3,7-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
PHARMACOLOGY
药理信息
Cellular Locations
Cytoplasm；Extracellular；Membrane
USES
用途与制造
Uses
Used as a flavoring agent; [FDA]
Household Products
Information on 5 consumer products that contain Hydroxycitronellol in the following categories is provided:；• Auto Products；• Inside the Home；• Personal Care
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
1,7-Octanediol, 3,7-dimethyl-: ACTIVE
ALIASES
名称与别名
Hydroxycitronellol3,7-Dimethyloctane-1,7-diol107-74-41,7-Octanediol, 3,7-dimethyl-3,7-Dimethyl-1,7-octanediolCitronellol, hydroxy-FEMA No. 2586HydroxydihydrocitronellolDTXSID6044513R0B4U2I48WNSC-406140DTXCID4024513RefChem:147158203-517-1Citronellol hydrate7-Hydroxy-3,7-dimethyloctan-1-ol1,2-Octandiol, 3,7-dimethyl-2,8-Octanediol, 2,6-dimethyl-MFCD00046005(+/-)-Hydroxycitronellol
REACTIONS
