Butyraldehyde

Details

• Internal ID: 03df5321-8f0e-486b-b563-c06612788a20
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Alpha-hydrogen aldehydes
• IUPAC Name: butanal
• SMILES (Canonical): CCCC=O
• SMILES (Isomeric): CCCC=O
• InChI: InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
• InChI Key: ZTQSAGDEMFDKMZ-UHFFFAOYSA-N
• Popularity: 4,444 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈O
• Molecular Weight: 72.11 g/mol
• Exact Mass: 72.057514874 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.99
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• butanal
• 123-72-8
• n-butyraldehyde
• Butyral
• 1-butanal
• Butyric aldehyde
• Butaldehyde
• Butanaldehyde
• Butylaldehyde
• Butal
• n-Butanal
• Butalyde
• Butyraldehyd
• Butyl aldehyde
• Aldeide butirrica
• Aldehyde butyrique
• Butyrylaldehyde
• n-Butyl aldehyde
• butan-1-al
• NCI-C56291
• FEMA Number 2219
• Butyraldehyd [German]
• NSC 62779
• CCRIS 3221
• HSDB 2798
• n-C3H7CHO
• Aldehyde butyrique [French]
• Aldeide butirrica [Italian]
• EINECS 204-646-6
• BRN 0506061
• Butyraldehyde (crude)
• DTXSID8021513
• CHEBI:15743
• AI3-24198
• UNII-H21352682A
• NSC-62779
• UN1129
• DTXCID601513
• FEMA NO. 2219
• H21352682A
• BUTANAL N-BUTYRALDEHYDE
• EC 204-646-6
• 4-01-00-03229 (Beilstein Handbook Reference)
• BUTYRALDEHYDE (USP-RS)
• BUTYRALDEHYDE [USP-RS]
• 27789-14-6
• MFCD00007023
• Butirraldehido
• butyr-aldehyde
• n-Butylaldehyde
• Aldhyde butyrique
• n -butyraldehyde
• 1-butanone
• n- butanal
• n-butyric aldehyde
• Butanal;1-Butanal
• Butyraldehyde(CZECH
• Butyraldehyde, 99%
• BTR (CHRIS Code)
• BUTYRALDEHYDE [MI]
• bmse000972
• BUTYRALDEHYDE [FCC]
• Butyraldehyde, natural, FG
• WLN: VH3
• BUTYRALDEHYDE [FHFI]
• BUTYRALDEHYDE [HSDB]
• Butyraldehyde, >=96.0%
• Pesticide Code: 202500
• Butyraldehyde (normal and iso)
• CHEMBL1478334
• Butyraldehyde, >=99.0%, dry
• BCP29795
• NSC62779
• Tox21_202491
• LS-682
• NA1129
• STL281871
• AKOS000120429
• UN 1129
• NCGC00091658-01
• NCGC00260040-01
• CAS-123-72-8
• B0751
• Butyraldehyde [UN1129] [Flammable liquid]
• FT-0695993
• Butyraldehyde [UN1129] [Flammable liquid]
• EN300-18029
• C01412
• Q410603
• Butyraldehyde, purified by redistillation, >=99.5%
• J-004978
• J-519974
• F2190-0595
• InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H
• Butyraldehyde, United States Pharmacopeia (USP) Reference Standard
• Butyraldehyde, analytical standard, contains ~0.1% 2,6-di-tert-butyl-4-methylphenol and ~1% water as stabilizer

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.8741	87.41%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.3901	39.01%
OATP2B1 inhibitior	-	0.8660	86.60%
OATP1B1 inhibitior	+	0.9263	92.63%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9335	93.35%
P-glycoprotein inhibitior	-	0.9858	98.58%
P-glycoprotein substrate	-	0.9692	96.92%
CYP3A4 substrate	-	0.7659	76.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7756	77.56%
CYP3A4 inhibition	-	0.9840	98.40%
CYP2C9 inhibition	-	0.9500	95.00%
CYP2C19 inhibition	-	0.9439	94.39%
CYP2D6 inhibition	-	0.9682	96.82%
CYP1A2 inhibition	+	0.5214	52.14%
CYP2C8 inhibition	-	0.9930	99.30%
CYP inhibitory promiscuity	-	0.9079	90.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.6426	64.26%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9946	99.46%
Skin irritation	+	0.8398	83.98%
Skin corrosion	-	0.9640	96.40%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7710	77.10%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5051	50.51%
skin sensitisation	+	0.6945	69.45%
Respiratory toxicity	-	0.9778	97.78%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.7124	71.24%
Acute Oral Toxicity (c)	III	0.8753	87.53%
Estrogen receptor binding	-	0.9492	94.92%
Androgen receptor binding	-	0.9412	94.12%
Thyroid receptor binding	-	0.8835	88.35%
Glucocorticoid receptor binding	-	0.9331	93.31%
Aromatase binding	-	0.8770	87.70%
PPAR gamma	-	0.8872	88.72%
Honey bee toxicity	-	0.9479	94.79%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.7225	72.25%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	3548.1 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	86.64%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.60%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.89%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	80.32%	89.63%

Plants that contains it

• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera
• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Artemisia scoparia
• Conioselinum anthriscoides
• Ligusticum officinale
• Ligusticum striatum
• Zingiber officinale

Cross-Links

• PubChem: 261
• NPASS: NPC37479
• ChEMBL: CHEMBL1478334