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2-methyl butanol
- Family: Plantae - Malvaceae
- Kingdom: Plantae
- Class: Fatty Alcohol
| Canonical Smiles | CCC(CO)C |
|---|---|
| InChI | InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 |
| InChIKey | QPRQEDXDYOZYLA-UHFFFAOYSA-N |
| Formula | C5H12O |
| HBA | 1 |
| HBD | 1 |
| MW | 88.15 |
| Rotatable Bonds | 2 |
| TPSA | 20.23 |
| LogP | 1.02 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 6 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 88.09 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Gossypium barbadense | Malvaceae | Plantae | 3634 |
Showing of synonyms
2-methyl butanol
2-METHYL-1-BUTANOL
2-Methylbutan-1-ol
137-32-6
1-Butanol, 2-methyl-
Active amyl alcohol
Sec-Butylcarbinol
2-Methylbutanol
2-Methyl-n-butanol
2-Methylbutyl alcohol
Active primary amyl alcohol
L-2-Methyl-1-butanol
Sec-Butyl carbinol
NSC 8431
2-Methyl-Butan-1-Ol
HSDB 5626
UNII-7VTJ239ASU
EINECS 205-289-9
EINECS 252-163-4
7VTJ239ASU
BRN 1718810
CCRIS 8805
D-2-METHYL-1-BUTANOL
Butanol, 2-methyl-
3-Methyl iso-butanol
DTXSID5027069
CHEBI:48945
AI3-24190
NSC-8431
DL-2-METHYL-1-BUTANOL, PRACT
2-Methyl-(S)-1-Butanol
2-Methyl-(2S)-1-Butanol
DTXCID107069
FEMA NO. 3998
EC 205-289-9
2-METHYL-1-BUTANOL [MI]
2-Methyl-(.+/-.)-1-Butanol
4-01-00-01666 (Beilstein Handbook Reference)
2-METHYL-1-BUTANOL [HSDB]
2methylbutanol
2Methylnbutanol
SecButylcarbinol
(+-)-2-Methyl-1-butanol
2Methyl butanol1
DlsecButyl carbinol
1Butanol, 2methyl
2Methylbutyl alcohol
2-Methyl-(+-)-1-butanol
2-METHYL-1-BUTANOL,(+-)-
(+-)-2-METHYL-1-BUTANOL [FHFI]
Qprqedxdyozyla-uhfffaoysa-n
Un1105
DL-2-Methyl-1-butanol
Primary active amyl alcohol
2-Methyl butanol-1
Dl-sec-Butyl carbinol
(+/-)-2-Methyl-1-butanol
Methyl-2-butan-1-ol
(1)-2-Methylbutan-1-ol
CH3CH2CH(CH3)CH2OH
( inverted exclamation markA)-2-Methyl-1-butanol
34713-94-5
(-)-2-methylbutanol
CAS-137-32-6
2-methyl-butanol
MFCD00004743
DL-sec-Butylcarbinol
(-)2-methylbutanol
2-methyl 1-butanol
(+)-2-methylbutanol
(RS)-2-methyl-1-butanol
CHEMBL451923
2-Methyl-1-butanol, >=99%
NSC8431
WLN: Q1Y2 & 1
Tox21_201558
Tox21_303200
LMFA05000104
STL185573
2-Methyl-1-butanol, >=99%, FG
AKOS009159118
FM29134
2-Methyl-1-butanol, analytical standard
2-METHYL-1-BUTANOL,(+/-)-
NCGC00249069-01
NCGC00256976-01
NCGC00259107-01
PD212970
2-Methyl-1-butanol, natural, 99%, FG
DB-003288
M0175
NS00010145
(+/-)-2-METHYL-1-BUTANOL [FHFI]
EN300-126214
Q209425
(+/-)-2-Methyl-1-butanol, >=98.0% (GC)
F0001-0469
- Hedin P, Thompson A, et al. (1972). Malvaceae Egyptian Cotton Leaf Essential Oil. Phytochemistry, 1972, 11(7), 2356-2357. [View]
Pubchem:
8723
Cas:
137-32-6
Chebi:
48945
Nmrshiftdb2:
10008933
Metabolights:
MTBLC48945
Chembl:
CHEMBL451923
Comptox:
DTXSID5027069
CPRiL:
148460
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.56
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.21
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.01
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.05
- Plasma Protein Binding
- 9.84
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.31
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.85
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.55
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 1.91
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 2.27
- Rat (Acute)
- 1.59
- Rat (Chronic Oral)
- 1.92
- Fathead Minnow
- 2.27
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 126.99
- Hydration Free Energy
- -4.59
- Log(D) at pH=7.4
- 0.98
- Log(P)
- 1.34
- Log S
- -0.32
- Log(Vapor Pressure)
- 0.48
- Melting Point
- -97.21
- pKa Acid
- 15.03
- pKa Basic
- 9.55
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Epoxide hydrolase | Q41415 | Q41415_SOLTU | Solanum tuberosum | 3 | 0.8728 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8584 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7968 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 2 | 0.7830 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7818 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 2 | 0.7812 |
| Nuclear receptor ROR-gamma | P51449 | RORG_HUMAN | Homo sapiens | 2 | 0.7811 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7810 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7767 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7735 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7728 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7718 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 2 | 0.7711 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7707 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 2 | 0.7625 |
| Steroid 21-hydroxylase | P08686 | CP21A_HUMAN | Homo sapiens | 2 | 0.7601 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7583 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7582 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7578 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7575 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7542 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.7530 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7512 |
| Nuclear receptor subfamily 1 group I member 3 | O35627 | NR1I3_MOUSE | Mus musculus | 2 | 0.7509 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 2 | 0.7501 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7459 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7435 |
| Prostaglandin reductase 2 | Q8N8N7 | PTGR2_HUMAN | Homo sapiens | 2 | 0.7426 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 2 | 0.7388 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7388 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7374 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7357 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 2 | 0.7354 |
| Aldo-keto reductase family 1 member C1 | Q04828 | AK1C1_HUMAN | Homo sapiens | 2 | 0.7322 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 2 | 0.7301 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7284 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7279 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.7274 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7269 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7268 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 2 | 0.7258 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7206 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7180 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7175 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7168 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7165 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7158 |
| NPC intracellular cholesterol transporter 1 | O15118 | NPC1_HUMAN | Homo sapiens | 2 | 0.7126 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7115 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 2 | 0.7099 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7097 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7093 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 2 | 0.7078 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7065 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.7065 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7058 |
| Aromatase | P11511 | CP19A_HUMAN | Homo sapiens | 2 | 0.7052 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 2 | 0.7040 |
| Nuclear receptor ROR-beta | P45446 | RORB_RAT | Rattus norvegicus | 2 | 0.7018 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | Q9C0B1 | FTO_HUMAN | Homo sapiens | 2 | 0.7002 |