2-Decyn-1-ol

HCID 77763

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Basic information

CAS: 4117-14-0
Standard SMILES: CCCCCCCC#CCO
InChIKey: GFLHGTKUCYPXHB-UHFFFAOYSA-N
Molecular formula: C10H18O
Average molar mass: 154.25 g/mol
Monoisotopic mass: 154.13576519

Names & identifiers

Preferred name: 2-Decyn-1-ol
IUPAC: dec-2-yn-1-ol
English name: 2-Decyn-1-ol
Molecular formula: C10H18O
Molecular weight: 154.25

Names & synonyms

2-Decyn-1-ol4117-14-02-Decyne-1-olAI3-37216L4949B9XH9UNII-L4949B9XH9DTXSID6022214RefChem:86675DTXCID502214GFLHGTKUCYPXHB-UHFFFAOYSA-Ndec-2-yn-1-olMFCD00041567

Show more names

2-Decyn-1-ol >2-DECYN-1-OL 97%

Heptyl(hydroxymethyl)acetylenen-HeptylhydroxymethylacetyleneDecynol2-Decyn-1-ol, 97%SCHEMBL487742SCHEMBL5057374TIMTEC-BB SBB0088982-DECYN-1-OL 97%

Database identifiers

CAS: 4117-14-0
PubChem CID: 77763
DTXSID: DTXSID6022214
UNII: L4949B9XH9
EC Number: 671-111-5
Nikkaji: J126.449D

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 5
Heavy atoms: 11
Formal charge: 0
Complexity: 126

Physicochemical properties

Melting point: 1.9 °C · 1.9°C (estimate)
Boiling point: 70 °C/0.01 · 70 °C/0.01 mmHg
Density: 0.853 g/mL · 0.853 g/mL at 25 °C
refractive index: 1.4585 · 1.4585
Flash point: 114 · 114-116°C/6mm
storage temp.: 2 · 2-8°C
solubility: Chloroform, Ethyl Acetate
form: Oil
pka: 13.01 · 13.01±0.10(Predicted)
color: Clear Colorless
BRN: 1852842 · 1852842
InChI: 1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-7,10H2,1H3
InChIKey: GFLHGTKUCYPXHB-UHFFFAOYSA-N
SMILES: CCCCCCCC#CCO
CAS DataBase Reference: 4117 · 4117-14-0(CAS DataBase Reference)
FDA UNII: 4949 B9XH9 · L4949B9XH9
NIST Chemistry Reference: 2 · 2-Decyn-1-ol(4117-14-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
HS Code: 29052900 · 29052900
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

wgk: 3
hs_code: 29052900
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications

Uses2-Decyn-1-ol is used in the synthesis of antitumor agents, isomers of Panaxytriol and Falcarinol (F101100). Also used in the synthesis of aromatase inhibitors used in the treatment of cancers, primarily breast and ovarian.