HCID7707

Benzenepropanal

3-phenylpropanal

C9H10O134.17 g/molCAS 104-53-0

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IDENTITY

结构与身份

标准SMILES: O=CCCc1ccccc1
InChIKey: YGCZTXZTJXYWCO-UHFFFAOYSA-N
分子式: C9H10O
平均分子量: 134.17 g/mol
单同位素质量: 134.07316494

COMPUTED

结构计算性质

已同步

XLogP: 1.3
极性表面积: 17.1 Å²
氢键供体: 0
氢键受体: 1
可旋转键: 3
重原子: 10
形式电荷: 0
复杂度: 92

PROPERTIES

实验与物化性质

Density

1.008-1.018

Solubility

insoluble in water; soluble in oils

miscible (in ethanol)

Boiling Point

97.00 to 98.00 °C. @ 12.00 mm Hg

222 °C

Melting Point

47 °C

Refractive Index

1.518-1.528

Physical Description

Colorless or light yellow liquid; [Acros Organics MSDS]

Solid

Colourless to slightly yellow liquid, strong pungent floral odour of hyacinth

Kovats Retention Index

1123；1128；1132；1123；1132；1133；1122；1139；1146；1109；1132；1128

1162；1162；1146；1163；1180；1178；1178；1160；1160

1793；1745；1745；1783；1761；1809；1723；1783；1762.1

Collision Cross Section

120.37 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

GHS

GHS分类

GHS Classification

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 1717 reports by companies from 6 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: Benzenepropanal

Chemical: Propanal, phenyl-

Regulation (EC) No 1831/2003 (amended)

3-Phenylpropionaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Other Safety Information

IMAP assessments - Propanal, phenyl-: Environment tier I assessment

IMAP assessments - Benzenepropanal: Environment tier I assessment

Hazards Summary

Safe when used as a flavoring agent in food; [JECFA] An irritant; [Acros Organics MSDS]

Hazard Classes and Categories

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)

REGULATORY

法规信息

Regulatory Information

Chemical: Benzenepropanal

Chemical: Propanal, phenyl-

Regulation (EC) No 1831/2003 (amended)

3-Phenylpropionaldehyde: Does not have an individual approval but may be used under an appropriate group standard

PHARMACOLOGY

药理信息

Cellular Locations

Cytoplasm；Extracellular

USES

用途与制造

Uses

Used as a flavoring agent; [FDA]

Household Products

Information on 1 consumer products that contain Hydrocinnamaldehyde in the following categories is provided:；• Auto Products

Use Classification

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information

Benzenepropanal: ACTIVE

Propanal, phenyl-: INACTIVE

ALIASES

名称与别名

共 94 条

3-Phenylpropanal104-53-0Benzenepropanal3-PhenylpropionaldehydeHydrocinnamic aldehyde3-Phenyl-1-propanalPhenylpropyl aldehyde3-PhenylpropylaldehydeHydrocinnamylaldehyde3-Phenylpropyl aldehydebeta-PhenylpropionaldehydePropionaidehyde, 3-phenyl-FEMA No. 2887DTXSID0047610LP1E86N30TNSC-9271DTXCID8027610CHEBI:39940RefChem:504976203-211-8

REACTIONS