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75-78-5 molecular structure
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butan-1-ol

ChemBase ID: 1905
Molecular Formular: C4H10O
Molecular Mass: 74.1216
Monoisotopic Mass: 74.07316494
SMILES and InChIs

SMILES:
CCCCO
Canonical SMILES:
CCCCO
InChI:
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
InChIKey:
LRHPLDYGYMQRHN-UHFFFAOYSA-N

Cite this record

CBID:1905 http://www.chembase.cn/molecule-1905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butan-1-ol
IUPAC Systematic name
Butan-1-ol
IUPAC Traditional name
butan-1-ol
butanol
Synonyms
Butyl alcohol
n-Butyl alcohol
1-Butanol, Ultrapure, Spectrophotometric Grade
1-Butanol, ACS
1-Butanol, HPLC Grade
Butan-1-Ol
Butan-1-ol
Butyl hydroxide
1-Hydroxybutane
propylcarbinol
propylmethanol
N-BUTYL ALCOHOL, HPLC/SPECTRO GRADE
Butyl Alcohol
n-BUTANOL
1-Butanol
BUTYL ALCOHOL ACS REAGENT GRADE
1-Butanol
Butalcohol
Butanol
Butyl hydrate
Butylic alcohol
Butyralcohol
Butyric alcohol
Butyryl alcohol
Hydroxybutane
n-Butanol
U - Sylon CT™
1-Butanol solution
1-Butanol, anhydrous
1-丁醇
丁醇
1-丁醇, 超纯, 光谱级
1-丁醇, ACS
1-丁醇,HPLC级
丁醇
正丁醇
1-丁醇
二氯二甲基硅烷 溶液
二甲基二氯硅烷 溶液
Sylon CT™
1-丁醇 溶液
1-丁醇, 无水
CAS Number
75-78-5
71-36-3
EC Number
200-751-6
200-659-6
MDL Number
MFCD00002964
Beilstein Number
969148
Merck Index
141540
PubChem SID
24867944
24859874
24849460
160965360
24900890
24892030
24854470
24851638
24878258
24900891
24856979
24861600
24862161
46507086
PubChem CID
263
CHEBI ID
28885
CHEMBL
14245
Chemspider ID
258
DrugBank ID
DB02145
FEMA ID
2178
Gmelin ID
25753
KEGG ID
D03200
MeSH Name
1-Butanol
Unique Ingredient Identifier
8PJ61P6TS3
Wikipedia Title
N-Butanol
Council of Europe Number
52
52c
Flavis Number
2.004

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 16.954258  H Acceptors
H Donor LogD (pH = 5.5) 0.80532193 
LogD (pH = 7.4) 0.80532193  Log P 0.80532193 
Molar Refractivity 22.1349 cm3 Polarizability 8.715081 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.84  LOG S 0.33 
Solubility (Water) 1.58e+02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
63.2 mg/mL at 25 oC [TEWARI,YB et al. (1982)] expand Show data source
73 g L-1 at 25°C in water expand Show data source
Apperance
APHA: ≤10 expand Show data source
Colourless liquid expand Show data source
Liquid expand Show data source
Melting Point
< 88.6 °C expand Show data source
-90 °C(lit.) expand Show data source
-90 to -89°C expand Show data source
-90°C expand Show data source
-90°C expand Show data source
Boiling Point
116-118 °C(lit.) expand Show data source
117.7 °C expand Show data source
117.7 °C expand Show data source
117-118°C expand Show data source
118°C expand Show data source
Flash Point
11 °C expand Show data source
35 °C (closed cup and NFT 60103) expand Show data source
35 °C expand Show data source
35°C(95°F) expand Show data source
51.8 °F expand Show data source
95 °F expand Show data source
Auto Ignition Point
340 °C expand Show data source
343 °C expand Show data source
649 °F expand Show data source
Density
.81 g/cm3 at 21 °C expand Show data source
0.81 g cm-3 expand Show data source
0.81 g/mL at 25 °C(lit.) expand Show data source