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
- COc1cc(C=O)cc(OC)c1O
- InChIKey
- KCDXJAYRVLXPFO-UHFFFAOYSA-N
- 分子式
- C9H10O4
- 平均分子量
- 182.17 g/mol
- 单同位素质量
- 182.0579088
COMPUTED
结构计算性质
- XLogP
- 0
- 极性表面积
- 55.8 Ų
- 氢键供体
- 1
- 氢键受体
- 4
- 可旋转键
- 3
- 重原子
- 13
- 形式电荷
- 0
- 复杂度
- 157
PROPERTIES
实验与物化性质
Solubility
Insoluble in water
Soluble (in ethanol)
Physical Description
Pale yellow solid; [Merck Index]
Very pale green needles; Alcoholic aroma
Kovats Retention Index
1652;1654;1617;1624.2;289.6
1670.3;1662;1669;1667;1643;1664;1670;1658;1662.8;1659.5
2934;2930;2904;2907.3
GHS
GHS分类
GHS Classification
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (> 99.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1484 reports by companies from 18 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: Benzaldehyde, 4-hydroxy-3,5-dimethoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 22-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23123
Benzaldehyde, 4-hydroxy-3,5-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes altered sleep time (including change in righting reflex) in intraperitoneal lethal-dose studies of mice (LD50 = 1,000 mg/kg); [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and Categories
Acute Tox. 4 (97.6%);Skin Irrit. 2 (100%);Eye Irrit. 2 (100%);STOT SE 3 (> 99.9%)
REGULATORY
法规信息
Regulatory Information
Chemical: Benzaldehyde, 4-hydroxy-3,5-dimethoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 22-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23123
Benzaldehyde, 4-hydroxy-3,5-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard
USES
用途与制造
Uses
Widely distributed in plants. [Merck Index] Used as flavoring agent or adjuvant; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Benzaldehyde, 4-hydroxy-3,5-dimethoxy-: ACTIVE
ALIASES
名称与别名
REACTIONS
参与反应
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