Undecan-3-ol

HCID 98970CAS 6929-08-4

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Basic information

Standard SMILES: CCCCCCCCC(O)CC
InChIKey: HCARCYFXWDRVBZ-UHFFFAOYSA-N
Molecular formula: C11H24O
Average molar mass: 172.31 g/mol
Monoisotopic mass: 172.18271539

Overview

Undecan-3-ol is a secondary alcohol that is undecane substituted by a hydroxy group at position 3. It has a role as an animal metabolite. It is an undecanol and a secondary alcohol.

Names & identifiers

Preferred name: Undecan-3-ol
IUPAC: undecan-3-ol
English name: 3-Undecanol
Molecular formula: C11H24O
Molecular weight: 172.31

Names & synonyms

3-UndecanolUndecan-3-olUndecanol-3EINECS 230-054-2NSC 158504AI3-35681RefChem:193067230-054-2HCARCYFXWDRVBZ-UHFFFAOYSA-N6929-08-4MFCD000467303-hydroxyundecane

Show more names

3-decamonol3-HendecanolUndecane-3-ol3-Undecanol,97%3-UNDECANOL 97%3-UNDECANOL 95+%Ethyloctylcarbinol

undecan-9-olNSC158504SCHEMBL378964CHEBI:195609LMFA05000515AKOS009159338NSC-158504BS-52902

Database identifiers

CAS: 6929-08-4
PubChem CID: 98970
DTXSID: DTXSID601367578
ChEBI: CHEBI:195609
EC Number: 230-054-2
Nikkaji: J112.108A

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 8
Heavy atoms: 12
Formal charge: 0
Complexity: 81.1

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]

Physicochemical properties

Melting point: 11.58 °C · 11.58°C (estimate)
Boiling point: 132 °C · 132 °C / 13mmHg
Density: 0.83 · 0.83
refractive index: 1.437 · 1.4370-1.4390
Flash point: 38 °C · 38 °C
storage temp.: Store at room temperature
pka: 15.29 · 15.29±0.20(Predicted)
form: clear liquid
color: Colorless to Light yellow to Light orange
optical activity: -0.1625 ° · -0.1625°(C=1 g/100mL CHCL3)
Henry's Law Constant: 6 · 6.0×10-2 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: InChI=1S/C11H24O/c1-3-5-6-7-8-9-10-11(12)4-2/h11-12H,3-10H2,1-2H3
InChIKey: HCARCYFXWDRVBZ-UHFFFAOYSA-N
SMILES: CCC(O)CCCCCCCC
LogP: 4.249 · 4.249 (est)
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 210 · P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
RIDADR: 1987 · 1987
HS Code: 2905.19 · 2905.19.9090
HazardClass: 3 · 3
PackingGroup: III

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

ridadr: 1987
hs_code: 2905.19.9090
Signal word: Warning
Symbol(GHS): GHS02
hazard_class: 3
packing_group: III
Hazard statements: H226
Precautionary statements: P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501