Basic information
- Standard SMILES
O=CCCc1ccccc1- InChIKey
YGCZTXZTJXYWCO-UHFFFAOYSA-N- Molecular formula
- C9H10O
- Average molar mass
- 134.17 g/mol
- Monoisotopic mass
- 134.07316494
Names & identifiers
- Preferred name
- Benzenepropanal
- IUPAC
- 3-phenylpropanal
- English name
- Phenylpropyl aldehyde
- Molecular formula
- C9H10O
- Molecular weight
- 134.18
Names & synonyms
3-Phenylpropanal104-53-0Benzenepropanal3-PhenylpropionaldehydeHydrocinnamic aldehyde3-Phenyl-1-propanalPhenylpropyl aldehyde3-PhenylpropylaldehydeHydrocinnamylaldehyde3-Phenylpropyl aldehydebeta-PhenylpropionaldehydePropionaidehyde, 3-phenyl-
Show more names
HYDROCINNAMALDEHYDEDihydrocinnamaldehydeFEMA 2887HYDROZIMTALDEHYDNSC 9271Hydrocinnamide
FEMA No. 2887DTXSID0047610LP1E86N30TNSC-9271DTXCID8027610CHEBI:39940RefChem:504976203-211-8
Database identifiers
- CAS
104-53-0、1335-10-0- PubChem CID
- 7707
- DTXSID
DTXSID0047610- ChEMBL
CHEMBL440161- ChEBI
CHEBI:39940- UNII
- LP1E86N30T
- EC Number
- 203-211-8、215-620-9
- Nikkaji
- J36.950K
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 92
Experimental & physicochemical properties
Density1.008-1.018
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 Point47 °C
Refractive Index1.518-1.528
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 Section120.37 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- -42 °C · -42 °C
- Boiling point
- 97 · 97-98 °C/12 mmHg (lit.)
- Density
- 1.019 g/mL · 1.019 g/mL at 25 °C (lit.)
- vapor pressure
- 15 hPa · 15 hPa (98 °C)
- FEMA
- 2887 · 2887 | 3-PHENYLPROPIONALDEHYDE
- refractive index
- 20 · n20/D 1.523(lit.)
- FLAVIS Number
- 5.08 · 05.080 | 3-Phenylpropanal
- Flash point
- 203 °F · 203 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 0.74 mg/l · 0.74mg/l
- form
- Liquid
- color
- Clear colorless to light yellow
- Odor
- 10 % · at 10.00 % in dipropylene glycol. fresh cortex green leaf foliage balsam storax
- Odor Type
- green
- biological source
- synthetic
- Water Solubility
- Miscible with chloroform, dichloromethane, ethyl acetate, alcohol and ether. Immiscible with water.
- Sensitive
- Air Sensitive
- JECFA Number
- 645 · 645
- BRN
- 1071910 · 1071910
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
- InChIKey
- YGCZTXZTJXYWCO-UHFFFAOYSA-N
- SMILES
- [H]C(=O)CCc1ccccc1
- LogP
- 2.04 · 2.04
- CAS DataBase Reference
- 104 · 104-53-0(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 3 · 3-PHENYLPROPIONALDEHYDE
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 E86N30T · LP1E86N30T
- NIST Chemistry Reference
- 3 · 3-Phenylpropanal(104-53-0)
- EPA Substance Registry System
- Benzenepropanal (104-53-0)
- UNSPSC Code
- 12352114 · 12352114
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/38-36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 2 · 2
- RTECS
- 4890000 · MW4890000
- F
- 10 · 10-23
- Autoignition Temperature
- 245 °C · 245 °C DIN 51794
- TSCA
- TSCA listed
- HS Code
- 29122900 · 29122900
- Storage Class
- 10 · 10 - Combustible liquids
- Toxicity
- 50 orally · LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
Safety & regulation
GHS classification
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.
Hazard information
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 SummarySafe when used as a flavoring agent in food; [JECFA] An irritant; [Acros Organics MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)
Regulatory information
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
Safety data
- F
- 10-23
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MW4890000
- hs_code
- 29122900
- Toxicity
- LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- risk_code
- 36/38-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319-H335
- Autoignition Temperature
- 245 °C DIN 51794
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
Uses & manufacturing
UsesUsed as a flavoring agent; [FDA]
Household ProductsInformation 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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Benzenepropanal: ACTIVE
Propanal, phenyl-: INACTIVE
Applications
OccurrenceReported found in the essential oil of Ceylon cinnamon and in strawberry. Also reported found in tomato, cinnamon, cassia leaf, Gruyere de Comte cheese, beer, cooked trassi, origanum (Spanish) and strawberry.
Uses3-Phenylpropanal (cas# 104-53-0) is a compound useful in organic synthesis.
General DescriptionHydrocinnamaldehyde is C=C double bond hydrogenated cinnamaldehyde. It has been synthesized by the selective hydrogenation of C=C double bond of cinnamaldehyde by various methods. Hydrocinnamaldehyde and nitromethane undergoes Henry reaction to form nitroaldols. The C1 and C3 position labelled with 13C of hydrocinnamaldehyde was subjected to mass spectrometry and the fragmentation pattern was elucidated.
Preparation methods
PreparationFrom phenyl propionitrile; also from cinnamic aldehyde diethylacetal.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 3-phenylpropanal is a benzene which is substituted by a 3-oxopropyl group at position 1. It has a role as a flavouring agent and a plant metabolite. It is an aldehyde and a member of benzenes. It is functionally related to a benzene.
Related reactions
379 records
Linked notes
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