结构:COc1ccccc1C
HCID33637

2-Methylanisole

1-methoxy-2-methylbenzene

C8H10O122.16 g/molCAS 578-58-5

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

已同步
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

来源:PubChem
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

来源:PubChem
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

来源:PubChem
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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

来源:PubChem
Adverse Effects

Neurotoxin - Acute solvent syndrome

REGULATORY

法规信息

来源:PubChem
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

来源:PubChem
Cellular Locations

Membrane

USES

用途与制造

来源:PubChem
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

79
2-Methylanisole1-Methoxy-2-methylbenzene578-58-5o-Methylanisole2-Methoxytolueneo-Methoxytolueneo-Cresol methyl etherBENZENE, 1-METHOXY-2-METHYL-o-Cresyl methyl etherMethyl o-tolyl etherAnisole, o-methyl-2-MethylmethoxybenzeneMethyl o-cresyl etherFEMA No. 268009G73SL17KNSC-6253DTXSID9060368CHEBI:141702RefChem:88252DTXCID3042261

REACTIONS

参与反应

44
HRID104838

Training data from https://doi.org/10.1039/C8SC04228D (2/10)

作为反应物
HRID 104838 方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

查看条件与参与物
HRID187543

Training data from https://doi.org/10.1039/C8SC04228D (6/10)

作为反应物
HRID 187543 方程式

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

查看条件与参与物
HRID293126

Training data from https://doi.org/10.1039/C8SC04228D (8/10)

作为反应物
HRID 293126 方程式

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

查看条件与参与物