结构:COc1cc(C=O)cc(OC)c1O
HCID8655

Syringaldehyde

4-hydroxy-3,5-dimethoxybenzaldehyde

C9H10O4182.17 g/molCAS 134-96-3

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

已同步
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

来源:PubChem
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

来源:PubChem
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

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

来源:PubChem
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

来源:PubChem
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

89
SYRINGALDEHYDE134-96-34-Hydroxy-3,5-dimethoxybenzaldehyde3,5-Dimethoxy-4-hydroxybenzaldehydeSyringic aldehydeSyringylaldehydeBenzaldehyde, 4-hydroxy-3,5-dimethoxy-SyringealdehydeGallaldehyde 3,5-dimethyl ether2ZR01KTT21NSC-411532,6-DIMETHOXY-4-FORMYLPHENOLDTXSID2059643FEMA NO. 4049CHEBI:67380SYALRefChem:187004DTXCID60341824-H-3,5-DMBA205-167-5

REACTIONS

参与反应

97
HRID110341

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

作为反应物
HRID 110341 方程式

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

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HRID114724

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

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HRID 114724 方程式

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

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HRID124769

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

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HRID 124769 方程式

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

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HRID136487

Training data from https://doi.org/10.1039/C8SC04228D (9/10)

作为反应物
HRID 136487 方程式

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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HRID165258

Training data from https://doi.org/10.1039/C8SC04228D (9/10)

作为反应物
HRID 165258 方程式

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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