Cyclohexanebutanoic acid

HCID 75200CAS 4441-63-8

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Basic information

Standard SMILES: O=C(O)CCCC1CCCCC1
InChIKey: UVZMNGNFERVGRC-UHFFFAOYSA-N
Molecular formula: C10H18O2
Average molar mass: 170.252 g/mol
Monoisotopic mass: 170.13067982

Names & identifiers

Preferred name: Cyclohexanebutanoic acid
IUPAC: 4-Cyclohexylbutanoic acid
English name: 4-Cyclohexylbutyric acid
Molecular formula: C10H18O2
Molecular weight: 170.25

Names & synonyms

4-CYCLOHEXANEBUTYRIC ACIDNSC2158NSC 2158NSC-2158CYCLOHEXANEBUTYRIC ACIDcyclohexanebutanoicacid4-Cyclohexylbutyric acidCyclohexanebutyricacid,98+%Cyclohexanebutyric acid,99%Cyclohexanebutyric acid 99%

Database identifiers

CAS: 4441-63-8
PubChem CID: 75200
DTXSID: DTXSID2063472
UNII: 32WI1J2ZOS
EC Number: 224-665-3
Nikkaji: J80.836I

Properties

Physicochemical properties

Melting point: 30 · 30-32 °C(lit.)
Boiling point: 259.9 °C · 259.9°C (rough estimate)
Density: 0.9581 · 0.9581 (rough estimate)
refractive index: 1.4524 · 1.4524 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
pka: 4.84 · 4.84±0.10(Predicted)
form: Solid
color: White or Colorless to Light yellow
BRN: 2041731 · 2041731
InChI: 1S/C10H18O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h9H,1-8H2,(H,11,12)
InChIKey: UVZMNGNFERVGRC-UHFFFAOYSA-N
SMILES: OC(=O)CCCC1CCCCC1
CAS DataBase Reference: 4441 · 4441-63-8(CAS DataBase Reference)
FDA UNII: 32 WI1J2ZOS · 32WI1J2ZOS
EPA Substance Registry System: Cyclohexanebutanoic acid (4441-63-8)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P405-P501a-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29162090 · 29162090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29162090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P405-P501a-P305+P351+P338

Chemistry & industry

Applications

UsesCyclohexanebutyric acid was used in the growth of Arthrobacter sp. strain CA1. It was also used in the production of polyhydroxyalkanoates (PHAs).