Cyclohexanebutanol

HCID 78182

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 4441-57-0
Standard SMILES: OCCCCC1CCCCC1
InChIKey: NZEBWPHHIQAVOH-UHFFFAOYSA-N
Molecular formula: C10H20O
Average molar mass: 156.26 g/mol
Monoisotopic mass: 156.15141526

Names & identifiers

Preferred name: Cyclohexanebutanol
IUPAC: 4-cyclohexylbutan-1-ol
English name: 4-Cyclohexyl-1-butanol
Molecular formula: C10H20O
Molecular weight: 156.27

Names & synonyms

4441-57-0CyclohexanebutanolCyclohexylbutan-1-olNSC-44913X4YG6ZD5FHDTXSID90196163RefChem:1082507DTXCID00118654224-664-84-cyclohexylbutan-1-ol4-Cyclohexyl-1-butanolMFCD00001531

Show more names

4-Cyclohexyl-1-butanol 99%4-Cyclohexyl-1-butanol,99%4-Cyclohexyl-1-butanol >=95%Cyclohexanebutanol (8CI, 9CI, ACI)

4-Cyclohexyl-butan-1-olCyclohexanebutanol-EINECS 224-664-8AI3-38561Cyclohexane-1-butanol4-cyclohexylbutanolNSC44913Cyclohexan- Butanol

Database identifiers

CAS: 4441-57-0
PubChem CID: 78182
DTXSID: DTXSID90196163
UNII: X4YG6ZD5FH
EC Number: 224-664-8
Nikkaji: J205.824C

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 84

Physicochemical properties

Boiling point: 103 · 103-104 °C/4 mmHg (lit.)
Density: 0.902 g/mL · 0.902 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.466(lit.)
Flash point: 228 °F · 228 °F
storage temp.: Store at room temperature
pka: 15.2 · 15.20±0.10(Predicted)
form: liquid
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C10H20O/c11-9-5-4-8-10-6-2-1-3-7-10/h10-11H,1-9H2
InChIKey: NZEBWPHHIQAVOH-UHFFFAOYSA-N
SMILES: C1(CCCCO)CCCCC1
LogP: 3.32 · 3.320 (est)
FDA UNII: 4 YG6ZD5FH · X4YG6ZD5FH
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
PPE: Eyeshields, Gloves
WGK Germany: 3 · 3
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves
wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313