2-Octanol

Details

• Internal ID: a7246ec8-d7fe-4641-80a0-5eecfbb59493
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: octan-2-ol
• SMILES (Canonical): CCCCCCC(C)O
• SMILES (Isomeric): CCCCCCC(C)O
• InChI: InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
• InChI Key: SJWFXCIHNDVPSH-UHFFFAOYSA-N
• Popularity: 1,124 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₈O
• Molecular Weight: 130.23 g/mol
• Exact Mass: 130.135765193 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• 2-OCTANOL
• 123-96-6
• 2-Octyl alcohol
• Hexylmethylcarbinol
• 2-Hydroxyoctane
• 1-Methylheptanol
• sec-Caprylic alcohol
• 4128-31-8
• Methylhexylcarbinol
• 1-Methylheptyl alcohol
• DL-2-Octanol
• n-Octan-2-ol
• s-Octyl alcohol
• (+/-)-2-Octanol
• 1-Methyl-1-heptanol
• Hexyl methyl carbinol
• 2-Hydroxy-n-octane
• sec-Octanol
• sec-OCTYL ALCOHOL
• beta-Octyl alcohol
• secondary Caprylic alcohol
• Methyl hexyl carbinol
• .beta.-Octyl alcohol
• Heptanol, methyl-
• 2-Octanol (natural)
• Secondary octyl alcohol
• FEMA No. 2801
• FEMA Number 2801
• OCTANOL-2
• Caprylic alcohol, secondary
• NSC 14759
• (rs)-2-octanol
• HSDB 5601
• (1)-Octan-2-ol
• 2-Octanol (+-)
• EINECS 204-667-0
• EINECS 223-938-4
• 2-Octanol, (2R)-
• 2-Octanol, (A+/-)-
• UNII-66B0DD5E40
• AI3-05598
• DTXSID0027014
• 2-Octanol, (.+/-.)-
• CHEBI:37869
• 66B0DD5E40
• NSC-14759
• L(-)-2-Octanol
• EC 204-667-0
• 4128-32-9
• DTXCID607014
• d-2-octanol
• l-2-octanol
• r-(-)-2-octanol
• 25339-16-6
• CAS-123-96-6
• 1-Heptanol, methyl-
• MFCD00004591
• MFCD00064284
• ?DL-2-Octanol
• Octanol, 2-
• (racemic)-2-octanol
• sec-Octanol (9CI)
• (+)-2 octanol
• octan - 2 - ol
• 2-Octanol, 97%
• (+-)-octan-2-ol
• 2-Octanol (.+-)
• (+/-)-Octan-2-ol
• 2-OCTANOL [FHFI]
• 2-OCTANOL [HSDB]
• 2-OCTANOL [MI]
• 2-Octanol, >=97%
• DL-METHYLHEXYLCARBINOL
• SCHEMBL23502
• 2-Octanol, (.+.)-
• 2-Octanol, (.+-.)-
• CHEMBL510068
• 2-Octanol, for synthesis, 99%
• NSC14759
• Tox21_201625
• Tox21_303347
• 2-Octanol, natural, >=97%, FG
• BBL100094
• LMFA05000620
• STL280339
• AKOS009031442
• CS-W011107
• LS-2997
• SB44843
• (+/-)-2-Octanol, analytical standard
• Ammonium salt of aurin tricarboxylic acid
• NCGC00249087-01
• NCGC00257394-01
• NCGC00259174-01
• BS-14738
• LS-98140
• SY038272
• 2-Octanol, Vetec(TM) reagent grade, 97%
• FT-0604459
• FT-0605149
• FT-0605256
• FT-0613242
• O0037
• EN300-19344
• (+/-)-2-Octanol, >=96.0% (GC)
• D71187
• J-005013
• J-520411
• W-109952
• Q10844270
• (+/-)-2-Octanol, ReagentPlus(R), >=99.5% (GC)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.9075	90.75%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.4494	44.94%
OATP2B1 inhibitior	-	0.8409	84.09%
OATP1B1 inhibitior	+	0.9594	95.94%
OATP1B3 inhibitior	+	0.9044	90.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9446	94.46%
P-glycoprotein inhibitior	-	0.9865	98.65%
P-glycoprotein substrate	-	0.9129	91.29%
CYP3A4 substrate	-	0.6934	69.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6625	66.25%
CYP3A4 inhibition	-	0.9496	94.96%
CYP2C9 inhibition	-	0.8890	88.90%
CYP2C19 inhibition	-	0.9274	92.74%
CYP2D6 inhibition	-	0.9254	92.54%
CYP1A2 inhibition	+	0.6301	63.01%
CYP2C8 inhibition	-	0.9887	98.87%
CYP inhibitory promiscuity	-	0.8578	85.78%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.7457	74.57%
Eye corrosion	+	0.8508	85.08%
Eye irritation	+	0.9629	96.29%
Skin irritation	+	0.5439	54.39%
Skin corrosion	-	0.9046	90.46%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6408	64.08%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5508	55.08%
skin sensitisation	+	0.9584	95.84%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.8409	84.09%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8149	81.49%
Estrogen receptor binding	-	0.9550	95.50%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	-	0.7457	74.57%
Glucocorticoid receptor binding	-	0.8957	89.57%
Aromatase binding	-	0.9264	92.64%
PPAR gamma	-	0.8715	87.15%
Honey bee toxicity	-	0.9910	99.10%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5213	52.13%
Fish aquatic toxicity	+	0.7676	76.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.02%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.67%	92.86%
CHEMBL2581	P07339	Cathepsin D	95.52%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	93.08%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.09%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.86%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.85%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.24%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.65%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.06%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.65%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	84.89%	93.31%
CHEMBL230	P35354	Cyclooxygenase-2	83.63%	89.63%
CHEMBL2996	Q05655	Protein kinase C delta	82.44%	97.79%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	80.70%	90.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.50%	96.47%
CHEMBL299	P17252	Protein kinase C alpha	80.06%	98.03%

Plants that contains it

• Aspalathus linearis
• Curcuma aromatica
• Curcuma kwangsiensis
• Curcuma phaeocaulis
• Curcuma wenyujin
• Curcuma zedoaria
• Daphne odora
• Olea europaea
• Salvia dorisiana
• Vaccinium macrocarpon
• Vitis vinifera
• Zea mays
• Zingiber officinale

Cross-Links

• PubChem: 20083
• NPASS: NPC72324
• LOTUS: LTS0265860
• wikiData: Q10844270