Propylethinylcarbinol (HCID 7746)

Names & identifiers

Preferred name: Propylethinylcarbinol
IUPAC: hex-1-yn-3-ol
English name: 1-HEXYN-3-OL
Molecular formula: C6H10O
Molecular weight: 98.14

Names & synonyms

1-HEXYN-3-OLhex-1-yn-3-olPropylethinylcarbinol1-Hexyne-3-ol1-Propylpropargyl alcohol3-Hydroxy-1-hexyneDTXSID4051536R9B2WH0KBLEINECS 203-286-7NSC 244896BRN 1739419AI3-25134

Show more names

Hexyn-3Hexynol3-Hydroxyhexyne1-Hexyn-3-ol>1-HEXYN-3-OL 95+%

NSC-244896(RS)-1-HEXYN-3-OLDTXCID50300884-01-00-02234 (Beilstein Handbook Reference)RefChem:869848(+-)-1-HEXYN-3-OL(+-)-3-HYDROXYHEX-1-YNE203-286-7

Database identifiers

CAS: 105-31-7
PubChem CID: 7746
DTXSID: DTXSID4051536
UNII: R9B2WH0KBL
EC Number: 203-286-7
Nikkaji: J49.445C

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 77.4

Physicochemical properties

Melting point: -80 °C · -80°C
Boiling point: 118 °C · 118 °C
Density: 0.873 g/mL · 0.873 g/mL at 25 °C
refractive index: 20 · n20/D 1.431
Flash point: 117 °F · 117 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
pka: 13.28 · 13.28±0.20(Predicted)
color: Colorless to Light orange to Yellow
BRN: 1739419 · 1739419
InChI: InChI=1S/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3
InChIKey: LTFTWJYRQNTCHI-UHFFFAOYSA-N
SMILES: C#CC(O)CCC
CAS DataBase Reference: 105 · 105-31-7(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 9 B2WH0KBL · R9B2WH0KBL
EPA Substance Registry System: 1 · 1-Hexyn-3-ol (105-31-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS05,GHS06
Signal word: Danger
Hazard statements: 226 · H226-H301-H310-H318
Precautionary statements: 210 · P210-P262-P280-P301+P310+P330-P302+P352+P310-P305+P351+P338+P310
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: T+
Risk Statements: 10 · 10-25-27-41
Safety Statements: 26 · 26-28-36/37/39-45
RIDADR: 2929 · UN 2929 6.1/PG 1
WGK Germany: 3 · 3
RTECS: 181000 · MR0181000
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29052900 · 29052900
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Dam. 1Flam. Liq. 3
Toxicity: 50 · mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00219,

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P210, P233, P240, P241, P242, P243, P262, P264, P264+P265, P270, P280, P301+P316, P302+P352, P303+P361+P353, P305+P354+P338, P316, P317, P321, P330, P361+P364, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: 1-Hexyn-3-ol

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

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: MR0181000
ridadr: UN 2929 6.1/PG 1
hs_code: 29052900
Toxicity: mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00219,
risk_code: 10-25-27-41
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS06
hazard_code: T+
safety_code: 26-28-36/37/39-45
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H301-H310-H318
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Flam. Liq. 3
Precautionary statements: P210-P262-P280-P301+P310+P330-P302+P352+P310-P305+P351+P338+P310

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1-Hexyn-3-ol: ACTIVE

Applications · 3 items

Uses1-Hexyn-3-ol may be used in the synthesis of racemic 3-hydroxy-2-hexanone. It may also be used in the preparation of 1,2,3-triazoles.

UsesCorrosion inhibitor against mineral acids, hightemperature oil-well-acidizing inhibitor.

General Description1-Hexyn-3-ol is a terminal propargylic alcohol. It undergoes microwave-accelerated coupling-isomerization reaction (MACIR) with (hetero)aryl halides to afford the corresponding enone.