1-Pentanol

Details

• Internal ID: bf391b1d-aa72-44bc-b4e0-f53ce724087f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: pentan-1-ol
• SMILES (Canonical): CCCCCO
• SMILES (Isomeric): CCCCCO
• InChI: InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
• InChI Key: AMQJEAYHLZJPGS-UHFFFAOYSA-N
• Popularity: 10,492 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: 1.60

Synonyms

• Pentan-1-ol
• 71-41-0
• Amyl alcohol
• N-Amyl alcohol
• Pentanol
• n-Pentanol
• Pentyl alcohol
• Butylcarbinol
• 1-Pentyl alcohol
• Amylol
• n-Butylcarbinol
• N-PENTYL ALCOHOL
• Pentanol-1
• Pentasol
• Alcool amylique
• Butyl carbinol
• n-Amylalkohol
• n-Pentan-1-ol
• Primary amyl alcohol
• Amylalkohol
• Amyl alcohol, normal
• Pentanol (VAN)
• Petan-1-ol
• n-Amylalkohol [Czech]
• n-butyl carbinol
• Amyl alcohol (natural)
• Alcool amylique [French]
• 30899-19-5
• FEMA No. 2056
• Pentylalkohol
• pentyl-alcohol
• amyl-alcohol
• FEMA Number 2056
• n-pentyl-alcohol
• NSC 5707
• UN1105
• Amyl alcohol, n-
• HSDB 111
• Primary-N-amyl alcohol
• EINECS 200-752-1
• MFCD00002977
• n-C5H11OH
• BRN 1730975
• Pentanols [UN1105] [Flammable liquid]
• UNII-M9L931X26Y
• AI3-01293
• DTXSID6021741
• CHEBI:44884
• M9L931X26Y
• NSC-5707
• N-amylalkohol (czech)
• Alcool amylique (french)
• EC 200-752-1
• 4-01-00-01640 (Beilstein Handbook Reference)
• Pentanols
• amylalcohol
• pentylalcohol
• Pentalcohol
• Amilol
• n-pentylalcohol
• Alcohol pentilo
• Valeric alcohol
• l-pentanol
• 1-amyl alcohol
• 1-pentil alcohol
• C5 alcohol
• carbinol de butilo
• Amyl alcohol normal
• Amyl alcohol,primary
• n-carbinol de butilo
• Amyl alcohol, primary
• pentan - 1 - ol
• AAN (CHRIS Code)
• Pentyl alcohol (8CI)
• 1-PENTANOL [MI]
• Amyl Alcohol Reagent Grade
• AMYL ALCOHOL [FHFI]
• WLN: Q5
• Amyl alcohol; (1-Pentanol)
• MLS002415674
• CHEMBL14568
• 1-PENTANOL [USP-RS]
• 1-AMYL ALCOHOL [FCC]
• Amyl alcohol, >=99%, FG
• DTXCID101741
• 1-Pentanol, analytical standard
• Amyl Alcohol (Fragrance Grade)
• N-PENTYL ALCOHOL [HSDB]
• BDBM22603
• NSC5707
• 1-Pentanol, p.a., 98.0%
• HMS3039G16
• Tox21_201107
• 1-Pentanol, ACS reagent, >=99%
• LMFA05000112
• NA1105
• STL282712
• AKOS009031407
• LS-1604
• 1-Pentanol, ReagentPlus(R), >=99%
• CAS-71-41-0
• NCGC00091726-01
• NCGC00091726-02
• NCGC00258659-01
• PE9
• SMR001370872
• 1-Pentanol, SAJ first grade, >=97.0%
• 1-Pentanol, SAJ special grade, >=99.0%
• FT-0608201
• P0055
• EN300-19332
• Q151733
• F0001-1831
• 1-Pentanol, puriss. p.a., ACS reagent, >=99.0% (GC)
• InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H
• 1-Pentanol, United States Pharmacopeia (USP) Reference Standard
• 1-Pentanol, Pharmaceutical Secondary Standard; Certified Reference Material

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293232	Q16637	Survival motor neuron protein	5011.9 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2885	P07451	Carbonic anhydrase III	92.78%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.14%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.23%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.15%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.45%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	87.44%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.07%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.64%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.34%	91.81%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.66%	96.95%

Plants that contains it

• Akebia quinata
• Akebia trifoliata
• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Artemisia argyi
• Artemisia montana
• Artemisia princeps
• Asarum canadense
• Averrhoa carambola
• Brassica napus
• Bupleurum chinense
• Camellia saluenensis
• Camellia sinensis
• Capsicum annuum
• Cedrela fissilis
• Cicuta virosa
• Citrullus lanatus
• Citrus × aurantium
• Crocus sativus
• Daphne odora
• Dendrobium chrysanthum
• Geum heterocarpum
• Gossypium hirsutum
• Juglans nigra
• Lycium barbarum
• Lycium chinense
• Opuntia ficus-indica
• Paeonia lactiflora
• Patrinia scabiosifolia
• Patrinia villosa
• Persea americana
• Persicaria bistorta
• Plumeria rubra
• Polygala senega
• Rhodiola rosea
• Rosmarinus officinalis
• Saposhnikovia divaricata
• Thymus vulgaris
• Trigonella foenum-graecum
• Valeriana officinalis
• Vitis vinifera
• Zea mays
• Zingiber mioga

Cross-Links

• PubChem: 6276
• NPASS: NPC52403
• ChEMBL: CHEMBL14568
• LOTUS: LTS0193146
• wikiData: Q151733