2-Methyl-2-butanol

Details

• Internal ID: e5897759-e4e9-45ab-93dd-6748b123b644
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2-methylbutan-2-ol
• SMILES (Canonical): CCC(C)(C)O
• SMILES (Isomeric): CCC(C)(C)O
• InChI: InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3
• InChI Key: MSXVEPNJUHWQHW-UHFFFAOYSA-N
• Popularity: 1,792 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₂O
• Molecular Weight: 88.15 g/mol
• Exact Mass: 88.088815002 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.17
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• tert-Amyl alcohol
• 75-85-4
• 2-Methylbutan-2-ol
• Amylene hydrate
• tert-Pentyl alcohol
• tert-Pentanol
• t-Amyl alcohol
• 2-Butanol, 2-methyl-
• Dimethylethylcarbinol
• Ethyldimethylcarbinol
• tert-Isoamyl alcohol
• t-Pentyl alcohol
• 3-Methylbutan-3-ol
• 1,1-Dimethyl-1-propanol
• Dimethyl ethyl carbinol
• Ethyl dimethyl carbinol
• tert-amylalcohol
• 2-Methyl butanol-2
• tert-n-Amyl alcohol
• Amylenum hydratum
• Amylalkohol, tertiaerer
• 3-Methyl-butanol-(3)
• C5H12O
• Amylene hydrate [USAN]
• NSC 25498
• tertiary amyl alcohol
• Methyl-2 butanol-2
• Methyl-3 butanol-3
• Amylene hydrate (NF)
• Amylene hydrate [NF]
• HSDB 5005
• 2-Methyl-butan-2-ol
• 3-Methyl-butanol-(3) [German]
• EINECS 200-908-9
• NSC-25498
• BRN 1361351
• 2-BUTANOL,2-METHYL
• C2H5C(CH3)2OH
• AI3-24191
• DTXSID0041436
• UNII-69C393R11Z
• 69C393R11Z
• EC 200-908-9
• 4-01-00-01668 (Beilstein Handbook Reference)
• 25-85-4
• tertpentanol
• Amylenhydrat
• amylene-hydrate
• tertamyl alcohol
• tert-amyl-alcohol
• tert. amylalcohol
• tert.-amylalcohol
• tert.-amyl alcohol
• tertiary amylalcohol
• 2-methyl-2butanol
• t-AmOH
• MFCD00004478
• 1,1-dimethylpropanol
• Amylene hydrate, USAN
• 2-butanol, 2-metil-
• methyl-tert-butyl alcohol
• 3-Hydroxy-3-methyl butane
• 2-ETHYL-2-PROPANOL
• CHEMBL44658
• PENTYL ALCOHOL, TERT-
• AMYLENE HYDRATE [HSDB]
• 2M2B
• AMYLENE HYDRATE [MART.]
• DTXCID8021436
• TERT-PENTYL ALCOHOL [MI]
• CHEBI:132750
• WLN: QX2&1&1
• HMS3264I17
• Pharmakon1600-01301017
• AMY11089
• NSC25498
• Tox21_302356
• NSC760354
• AKOS000119037
• CCG-213670
• NSC-760354
• CAS-75-85-4
• tert-Pentyl alcohol 2-Methyl-2-butanol
• 2-methyl-2-butanol (tert-amyl alcohol)
• 2-Methyl-2-butanol, analytical standard
• NCGC00166208-01
• NCGC00255665-01
• 2-Methyl-2-butanol, anhydrous, >=99%
• LS-102252
• 2-Methyl-2-butanol, ReagentPlus(R), 99%
• FT-0612915
• P0059
• Pentyl alcohol, tert-; (tert-Amyl alcohol)
• EN300-19309
• 2-Methyl-2-butanol, ReagentPlus(R), >=99%
• C21401
• D02931
• E80408
• AB01563165_01
• A838528
• Q209428
• 2-Methyl-2-butanol 100 microg/mL in Acetonitrile
• J-510046
• F0001-1906
• Z104473496
• InChI=1/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H
• 5A800302-5F41-4E10-9197-D3B0BD85C237
• t-Amyl Alchohol, Pharmaceutical Secondary Standard; Certified Reference Material

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	+	0.8758	87.58%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4570	45.70%
OATP2B1 inhibitior	-	0.8641	86.41%
OATP1B1 inhibitior	+	0.9543	95.43%
OATP1B3 inhibitior	+	0.9616	96.16%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9328	93.28%
P-glycoprotein inhibitior	-	0.9858	98.58%
P-glycoprotein substrate	-	0.9831	98.31%
CYP3A4 substrate	-	0.7902	79.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7321	73.21%
CYP3A4 inhibition	-	0.9171	91.71%
CYP2C9 inhibition	-	0.8563	85.63%
CYP2C19 inhibition	-	0.8147	81.47%
CYP2D6 inhibition	-	0.9310	93.10%
CYP1A2 inhibition	-	0.7808	78.08%
CYP2C8 inhibition	-	0.9879	98.79%
CYP inhibitory promiscuity	-	0.9070	90.70%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.6109	61.09%
Eye corrosion	+	0.6788	67.88%
Eye irritation	+	0.9737	97.37%
Skin irritation	+	0.7957	79.57%
Skin corrosion	-	0.8102	81.02%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7664	76.64%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7377	73.77%
skin sensitisation	+	0.8153	81.53%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.8310	83.10%
Nephrotoxicity	-	0.5719	57.19%
Acute Oral Toxicity (c)	III	0.9574	95.74%
Estrogen receptor binding	-	0.9178	91.78%
Androgen receptor binding	-	0.9421	94.21%
Thyroid receptor binding	-	0.8017	80.17%
Glucocorticoid receptor binding	-	0.9406	94.06%
Aromatase binding	-	0.9344	93.44%
PPAR gamma	-	0.9000	90.00%
Honey bee toxicity	-	0.9800	98.00%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.8206	82.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.87%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.73%	96.09%
CHEMBL1977	P11473	Vitamin D receptor	83.74%	99.43%
CHEMBL2581	P07339	Cathepsin D	81.91%	98.95%

Plants that contains it

• Centella asiatica
• Crocus sativus
• Manilkara zapota

Cross-Links

• PubChem: 6405
• NPASS: NPC106054
• LOTUS: LTS0207423
• wikiData: Q209428