2-Phenylpropanal

Details

• Internal ID: ebdaf988-2486-42d5-96b6-f88579b8d5a7
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylacetaldehydes
• IUPAC Name: 2-phenylpropanal
• SMILES (Canonical): CC(C=O)C1=CC=CC=C1
• SMILES (Isomeric): CC(C=O)C1=CC=CC=C1
• InChI: InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3
• InChI Key: IQVAERDLDAZARL-UHFFFAOYSA-N
• Popularity: 304 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O
• Molecular Weight: 134.17 g/mol
• Exact Mass: 134.073164938 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.99
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 2-Phenylpropionaldehyde
• Hydratropaldehyde
• 93-53-8
• Hydratropic aldehyde
• Hyacinthal
• Cumene aldehyde
• Hydratropa aldehyde
• Hydrotropic aldehyde
• 2-Phenyl-1-propanal
• 2-Phenyl propionaldehyde
• alpha-Phenylpropionaldehyde
• alpha-Formylethylbenzene
• alpha-Methylphenylacetaldehyde
• Aldehyd hydratropovy
• alpha-Phenylpropanal
• dl-2-Phenylpropionaldehyde
• 2-Fenyl-1-propanal
• 2-phenylpropanaldehyde
• Propionaldehyde, 2-phenyl-
• alpha-Methyltolualdehyde
• alpha-Methylbenzeneacetaldehyde
• Cumene aldehyde (VAN)
• Benzeneacetaldehyde, .alpha.-methyl-
• alpha-Methyl-alpha-toluic aldehyde
• alpha-Phenyl propionaldehyde
• alpha-Methyl phenylacetaldehyde
• FEMA No. 2886
• alpha-Methylbenzenealdehydealpha-
• .alpha.-Formylethylbenzene
• NSC 5231
• 34713-70-7
• .alpha.-Phenylpropionaldehyde
• .alpha.-Methylphenylacetaldehyde
• 2-phenyl-propionaldehyde
• (1-formylethyl)-Benzene
• 8JKX55PKZQ
• .alpha.-Methyl-.alpha.-toluic aldehyde
• phenylpropanal
• DTXSID0052629
• NSC-5231
• MFCD00006973
• .alpha.-Tolualdehyde, .alpha.-methyl-
• Aldehyd hydratropovy [Czech]
• 2-Fenyl-1-propanal [Czech]
• alpha-Tolualdehyde, alpha-methyl-
• Benzeneacetalaldehyde, alpha-methyl-
• EINECS 202-255-5
• UNII-8JKX55PKZQ
• BENZENEACETALDEHYDE, alpha-METHYL-
• AI3-02934
• NSC 5231; alpha-Formylethylbenzene; alpha-Methyl-alpha-toluic aldehyde; alpha-Methylphenylacetaldehyde; alpha-Phenylpropionaldehyde
• 2-phenylpropan-1-al
• methylphenylacetaldehyde
• Hydratropaldehyde, 8CI
• alpha -formylethylbenzene
• a-methylphenylacetaldehyde
• alpha -phenylpropionaldehyde
• WLN: VHY1&R
• Benzene, (1-formylethyl)-
• SCHEMBL60688
• alpha -methylphenylacetaldehyde
• 2-Phenylpropionaldehyde, 98%
• alpha-Methyl-alpha-tolualdehyde
• alpha-Methyl-Benzeneacetaldehyde
• (+/-)-2-phenylpropionaldehyde
• (.+/-.)-Hydratropic aldehyde
• CHEMBL3730701
• DTXCID1031202
• a-Methylbenzeneacetaldehyde, 9CI
• FEMA 2886
• alpha-Methyl-Benzeneacetalaldehyde
• NSC5231
• CHEBI:149463
• (+/-)-2-PHENYLPROPANAL
• Benzeneacetaldehyde, alpha -methyl-
• CS-D1673
• (+/-)-HYDRATROPIC ALDEHYDE
• alpha -tolualdehyde, alpha -methyl-
• Tox21_303843
• alpha -methyl-alpha -toluic aldehyde
• MFCD24673692
• MFCD24673693
• 2-PHENYLPROPIONALDEHYDE [FCC]
• 2-PHENYLPROPIONALDEHYDE [FHFI]
• AKOS000119425
• AKOS017278381
• .ALPHA.-METHYLBENZENEACETALDEHYDE
• CAS-93-53-8
• NCGC00357113-01
• AS-19246
• SY036235
• SY036236
• SY049214
• 2-Phenylpropionaldehyde, analytical standard
• (+/-)-.ALPHA.-PHENYLPROPIONALDEHYDE
• 2-Phenylpropionaldehyde, >=95%, FCC, FG
• FT-0613345
• FT-0700564
• P0646
• EN300-21382
• H11244
• 2-Phenylpropionaldehyde, purum, >=97.0% (GC)
• A844627
• W-109347
• Q27270639
• F2191-0025
• Z104495674
• NSC 5231; -Formylethylbenzene; -Methyl--toluic aldehyde; -Methylphenylacetaldehyde; -Phenylpropionaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.9368	93.68%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5828	58.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9375	93.75%
OATP1B3 inhibitior	+	0.9742	97.42%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9257	92.57%
P-glycoprotein inhibitior	-	0.9885	98.85%
P-glycoprotein substrate	-	0.9755	97.55%
CYP3A4 substrate	-	0.7891	78.91%
CYP2C9 substrate	+	0.6092	60.92%
CYP2D6 substrate	-	0.7653	76.53%
CYP3A4 inhibition	-	0.9752	97.52%
CYP2C9 inhibition	-	0.9726	97.26%
CYP2C19 inhibition	-	0.9696	96.96%
CYP2D6 inhibition	-	0.9729	97.29%
CYP1A2 inhibition	-	0.6379	63.79%
CYP2C8 inhibition	-	0.9937	99.37%
CYP inhibitory promiscuity	-	0.8906	89.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5364	53.64%
Carcinogenicity (trinary)	Non-required	0.6823	68.23%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9923	99.23%
Skin irritation	+	0.9652	96.52%
Skin corrosion	+	0.7710	77.10%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7773	77.73%
Micronuclear	-	0.6841	68.41%
Hepatotoxicity	+	0.6945	69.45%
skin sensitisation	+	0.9708	97.08%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	-	0.5646	56.46%
Acute Oral Toxicity (c)	III	0.9410	94.10%
Estrogen receptor binding	-	0.9444	94.44%
Androgen receptor binding	-	0.6984	69.84%
Thyroid receptor binding	-	0.8365	83.65%
Glucocorticoid receptor binding	-	0.8808	88.08%
Aromatase binding	-	0.8648	86.48%
PPAR gamma	-	0.8735	87.35%
Honey bee toxicity	-	0.8683	86.83%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.7704	77.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.10%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.77%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.47%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.53%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	87.18%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	84.92%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.85%	96.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.75%	90.24%
CHEMBL4208	P20618	Proteasome component C5	80.37%	90.00%

Plants that contains it

• Gossypium hirsutum
• Swertia japonica
• Vitex agnus-castus

Cross-Links

• PubChem: 7146
• LOTUS: LTS0044411
• wikiData: Q27270639