1-Phenylethyl Acetate

Details

• Internal ID: 425cc546-ff82-432e-b834-92dc51997eb1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: 1-phenylethyl acetate
• SMILES (Canonical): CC(C1=CC=CC=C1)OC(=O)C
• SMILES (Isomeric): CC(C1=CC=CC=C1)OC(=O)C
• InChI: InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3
• InChI Key: QUMXDOLUJCHOAY-UHFFFAOYSA-N
• Popularity: 75 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Styralyl acetate
• 93-92-5
• alpha-Methylbenzyl acetate
• Methylphenylcarbinyl acetate
• Methyl phenyl carbinyl acetate
• sec-Phenylethyl acetate
• methyl phenylcarbinyl acetate
• .alpha.-Methylbenzyl acetate
• Benzenemethanol, alpha-methyl-, acetate
• UNII-FYS3E9NBA3
• BENZENEMETHANOL, .ALPHA.-METHYL-, ACETATE
• EINECS 202-288-5
• BRN 1908635
• DTXSID6041636
• AI3-18152
• NSC-2397
• 1-Acetoxy-1-phenylethane
• DTXCID4021636
• FEMA 2684
• EC 202-288-5
• 4-06-00-03037 (Beilstein Handbook Reference)
• .alpha.-Methylbenzyl alcohol, acetate
• METHYL PHENYLCARBINYL ACETATE [FCC]
• .ALPHA.-METHYLBENZYL ACETATE [FHFI]
• Acetic acid, 1-(R)-phenylethyl ester
• Acetic acid, 1-(S)-phenylethyl ester
• RefChem:76996
• 1-Phenylethyl acetic acid
• alpha-Methylbenzyl alcohol, acetate
• (+-)-ALPHA-METHYLBENZYL ACETATE
• QUMXDOLUJCHOAY-MRVPVSSYSA-N
• QUMXDOLUJCHOAY-QMMMGPOBSA-N
• QUMXDOLUJCHOAY-UHFFFAOYSA-N
• Styrallyl acetate
• Gardenol
• Gardeniol II
• Styrylallyl acetate
• Methylphenylcarbinol acetate
• Phenylmethylcarbinyl acetate
• alpha-Phenylethyl acetate
• sec-Phenethyl acetate
• Benzenemethanol, a-methyl-, acetate
• (+/-)-alpha-Methylbenzyl acetate
• FEMA No. 2684
• alpha-Methylbenzyl alcohol acetate
• alpha-Methylbenzenemethanol acetate
• NSC 2397
• MFCD00008858
• Benzyl alcohol, alpha-methyl-, acetate
• FYS3E9NBA3
• 29759-11-3
• .alpha.-Phenylethyl acetate
• Benzyl alcohol, .alpha.-methyl-, acetate
• Benzenemethanol, alpha-methyl-, 1-acetate
• Methylbenzyl acetate
• UNII-P4RVP859F5
• Benzenemethanol, methyl-, acetate
• Benzyl alcohol, methyl-, acetate
• 50373-55-2
• racemic 1-phenylethyl acetate
• SCHEMBL114793
• P4RVP859F5
• SCHEMBL6934163
• SCHEMBL6968656
• CHEMBL3184429
• SCHEMBL16116258
• acetic acid 1-phenyl-ethyl ester
• NSC2397
• CHEBI:180412
• Tox21_300948
• MSK014260
• .+/-.-.alpha.-Methylbenzyl acetate
• AKOS015964844
• DS-6630
• MSK014260-100A
• CAS-93-92-5
• NCGC00248223-01
• NCGC00254850-01
• SY107329
• DB-253761
• CS-0154089
• NS00005938
• ST50405385
• alpha-Methylbenzyl acetate, analytical standard
• E75947
• Methyl phenylcarbinyl acetate, >=98%, FCC, FG
• F320170
• Q27278293
• Styrallyl acetate Solution in Acetonitrile, 100ug/mL

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6173	61.73%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8281	82.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9611	96.11%
OATP1B3 inhibitior	+	0.9745	97.45%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8795	87.95%
P-glycoprotein inhibitior	-	0.9831	98.31%
P-glycoprotein substrate	-	0.9804	98.04%
CYP3A4 substrate	-	0.7182	71.82%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8564	85.64%
CYP3A4 inhibition	-	0.9636	96.36%
CYP2C9 inhibition	-	0.9422	94.22%
CYP2C19 inhibition	-	0.9176	91.76%
CYP2D6 inhibition	-	0.9616	96.16%
CYP1A2 inhibition	-	0.5763	57.63%
CYP2C8 inhibition	-	0.9891	98.91%
CYP inhibitory promiscuity	-	0.8094	80.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5414	54.14%
Carcinogenicity (trinary)	Non-required	0.6699	66.99%
Eye corrosion	+	0.9256	92.56%
Eye irritation	+	0.8434	84.34%
Skin irritation	+	0.7973	79.73%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6526	65.26%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5191	51.91%
skin sensitisation	+	0.7665	76.65%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.4912	49.12%
Acute Oral Toxicity (c)	III	0.8660	86.60%
Estrogen receptor binding	-	0.9058	90.58%
Androgen receptor binding	-	0.8004	80.04%
Thyroid receptor binding	-	0.9246	92.46%
Glucocorticoid receptor binding	-	0.9424	94.24%
Aromatase binding	-	0.8516	85.16%
PPAR gamma	-	0.9158	91.58%
Honey bee toxicity	-	0.9220	92.20%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5255	52.55%
Fish aquatic toxicity	+	0.8295	82.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.93%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.04%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.13%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.86%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.44%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.66%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.88%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.55%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	80.88%	90.17%

Plants that contains it

• Amorphophallus cicatricifer
• Chrysopogon zizanioides
• Coleus paniculatus
• Vitis rotundifolia

Cross-Links

• PubChem: 62341
• NPASS: NPC304760
• LOTUS: LTS0232185
• wikiData: Q27278293