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
- COc1ccccc1C
- InChIKey
- DTFKRVXLBCAIOZ-UHFFFAOYSA-N
- 分子式
- C8H10O
- 平均分子量
- 122.16 g/mol
- 单同位素质量
- 122.07316494
COMPUTED
结构计算性质
- XLogP
- 2.7
- 极性表面积
- 9.2 Ų
- 氢键供体
- 0
- 氢键受体
- 1
- 可旋转键
- 1
- 重原子
- 9
- 形式电荷
- 0
- 复杂度
- 80
PROPERTIES
实验与物化性质
LogP
2.74
Density
0.983-0.986 (15.5 °C)
Solubility
Insoluble in water, soluble in oils
soluble (in ethanol)
Boiling Point
170.00 to 172.00 °C. @ 760.00 mm Hg
172 °C
Melting Point
-34.1 °C
Vapor Pressure
1.5 [mmHg]
Refractive Index
1.518-1.522 (15.3 °C)
Physical Description
Colorless liquid with a pleasant odor; [Alfa Aesar MSDS]
Liquid
Colourless liquid, Pungent-floral, warm, but almost grassy note
Kovats Retention Index
1000;999.2;983;995.3;986
1013;1013;1032;1007;1013.5;1005;1021;1005;1009;1005;1005;1009;1001
1432;1424;1409;1390
GHS
GHS分类
GHS Classification
This chemical does not meet GHS hazard criteria for 0.8% (11 of 1453) of reports.
Warning
H226 (10.7%): Flammable liquid and vapor [Warning Flammable liquids];H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1453 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 11 of 1453 reports by companies.;There are 4 notifications provided by 1442 of 1453 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: Benzene, 1-methoxy-2-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Cease Manufacture Update: 25-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20341
Benzene, 1-methoxy-2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Safe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS] See Anisole.
Peroxide Forming Chemical
o-Methyl anisole
D*: Other compounds that may form peroxides
No amount of peroxides were found in new commerically available containers
Removal of Peroxides from Ethers with Cerous Hydroxide
Hazard Classes and Categories
Flam. Liq. 3 (10.7%);Acute Tox. 4 (88.6%)
TOXICITY
毒理信息
Adverse Effects
Neurotoxin - Acute solvent syndrome
REGULATORY
法规信息
Regulatory Information
Chemical: Benzene, 1-methoxy-2-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Cease Manufacture Update: 25-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20341
Benzene, 1-methoxy-2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
PHARMACOLOGY
药理信息
Cellular Locations
Membrane
USES
用途与制造
Uses
Used as flavoring agent or adjuvant; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Benzene, 1-methoxy-2-methyl-: ACTIVE
ALIASES
名称与别名
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
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