uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05723258
查看IDENTITY
结构与身份
- 标准SMILES
- O=Cc1ccc(O)cc1
- InChIKey
- RGHHSNMVTDWUBI-UHFFFAOYSA-N
- 分子式
- C7H6O2
- 平均分子量
- 122.12 g/mol
- 单同位素质量
- 122.03677943
COMPUTED
结构计算性质
- XLogP
- 1.4
- 极性表面积
- 37.3 Ų
- 氢键供体
- 1
- 氢键受体
- 2
- 可旋转键
- 1
- 重原子
- 9
- 形式电荷
- 0
- 复杂度
- 93
PROPERTIES
实验与物化性质
LogP
1.35
1.35
LogS
-0.96
Solubility
8450
8.45 mg/mL at 25 °C
slightly soluble in water; soluble in organic solvents
freely soluble (in ethanol)
Boiling Point
310
310.00 to 311.00 °C. @ 760.00 mm Hg
Melting Point
117
117 °C
Physical Description
Dry Powder
Solid; Sublimes at atmospheric pressure without decomposition; [Merck Index] Light brown crystalline solid; [Aldrich MSDS]
Solid
Beige powder; vanillic/nutty odour
Ionization Efficiency
Positive
1.13
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Dissociation Constants
7.61 (at 25 °C)
Kovats Retention Index
1311;1317;1308;1318;1324;1318.6;1320.8;1320;1302;1318;1320;1323;1320;1313.5
2958
Collision Cross Section
122.34 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
118.2 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
121.6 Ų [M-H]-
GHS
GHS分类
GHS Classification
Not Classified;Reported as not meeting GHS hazard criteria by 1430 of 1647 companies
Aggregated GHS information provided per 1647 reports by companies from 13 notifications to the ECHA C&L Inventory.;Reported as not meeting GHS hazard criteria per 1430 of 1647 reports by companies.;There are 12 notifications provided by 217 of 1647 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: Benzaldehyde, 4-hydroxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzaldehyde, 4-hydroxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzaldehyde, 4-hydroxy- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 23-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26915;Status: Active Update: 13-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18740
4-Hydroxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards Summary
Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Aldrich MSDS]
Hazard Classes and Categories
Not Classified
REGULATORY
法规信息
Regulatory Information
Chemical: Benzaldehyde, 4-hydroxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzaldehyde, 4-hydroxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzaldehyde, 4-hydroxy- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 23-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26915;Status: Active Update: 13-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18740
4-Hydroxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
USES
用途与制造
Uses
Present in many plants in small amounts; [Merck Index] Used as flavoring agent or adjuvant; [FDA] Used to make pharmaceuticals; [Hawley]
U.S. Production
2023: 87,300 lb;2022: 31,800 lb;2021: 71,400 lb;2020: 63,500 lb
Industry Uses
Intermediate
Use Classification
Fragrance Ingredients
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
All Other Basic Organic Chemical Manufacturing
Benzaldehyde, 4-hydroxy-: ACTIVE
ALIASES
名称与别名
REACTIONS
参与反应
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