1-Octyn-3-ol (HCID 13166)

Names & identifiers

Preferred name: 1-Octyn-3-ol
IUPAC: oct-1-yn-3-ol
English name: 1-Octyn-3-ol
Molecular formula: C8H14O
Molecular weight: 126.2

Names & synonyms

1-OCTYN-3-OL818-72-4Oct-1-yne-3-olDG52FEN1K13-hydroxyoct-1-yne(1)-Oct-1-yn-3-olEINECS 212-455-4EINECS 253-713-6DTXSID7022124BRN 10986421-ethynyl-1-hexanol(rs)-1-octyn-3-ol

Show more names

Octyn-31-OCTYNOL-31-0ctyn-3-0l1-pentyne-3-ol1-Ethynyl-3-ol1-Octyn-3-ol>1-Octyn-3-ol,98%

3-01-00-01996 (Beilstein Handbook Reference)DTXCID602124Oct1yne3ol(1)Oct1yn3olRefChem:435221(+-)-1-OCTYN-3-OLoct-1-yn-3-ol1-Octyne-3-ol

Database identifiers

CAS: 818-72-4
PubChem CID: 13166
DTXSID: DTXSID7022124
ChEMBL: CHEMBL3182633
UNII: DG52FEN1K1
EC Number: 212-455-4
Nikkaji: J193.210A

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 98.4

Experimental & physicochemical properties

PolymersOther Classes -> Alcohols and Polyols, Other

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: -60 °C · -60 °C
Boiling point: 83 °C/19 · 83 °C/19 mmHg (lit.)
Density: 0.864 g/mL · 0.864 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.441(lit.)
Flash point: 147 °F · 147 °F
storage temp.: 2 · Sealed in dry,2-8°C
solubility: 3.4 g/l · 3.4g/l
pka: 13.41 · 13.41±0.20(Predicted)
form: clear liquid
color: Colorless to Light yellow to Light orange
optical activity: -0.0125 ° · -0.0125° (C=1.0 g/100ml, CHCL3)
Water Solubility: 3.4 g/L · 3.4 g/L (20 ºC)
BRN: 1098642 · 1098642
InChI: 1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3
InChIKey: VUGRNZHKYVHZSN-UHFFFAOYSA-N
SMILES: CCCCCC(O)C#C
LogP: 2.09 · 2.090 (est)
CAS DataBase Reference: 818 · 818-72-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 52 FEN1K1 · DG52FEN1K1
NIST Chemistry Reference: 1 · 1-Octyn-3-ol(818-72-4)
EPA Substance Registry System: 1 · 1-Octyn-3-ol (818-72-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 302 · H302-H400
Precautionary statements: 273 · P273-P301+P312+P330
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38-20/21/22
Safety Statements: 36 · 36/37-37/39-26-36
RIDADR: 2810 · 2810
WGK Germany: 3 · 3
RTECS: 2737000 · RI2737000
F: 9 · 9-23
TSCA: TSCA listed
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
HS Code: 29052990 · 29052990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Acute 1
Toxicity: 50 orl-mus: · LD50 orl-mus: 460 mg/kg THERAP 11,692,56

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information1-Octyn-3-ol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; Toxic by ingestion; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

F: 9-23
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: RI2737000
ridadr: 2810
hs_code: 29052990
Toxicity: LD50 orl-mus: 460 mg/kg THERAP 11,692,56
risk_code: 22-36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xn
safety_code: 36/37-37/39-26-36
hazard_class: 6.1(b)
Storage Class: 10 - Combustible liquids
packing_group: III
Hazard statements: H302-H400
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1
Precautionary statements: P273-P301+P312+P330

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1-Octyn-3-ol: ACTIVE

Applications

Uses1-Octyn-3-ol was used in the synthesis of synthetic tricolorin A which is an organic chemical.

General Description1-Octyn-3-ol is a racemic intermediate formed during the synthesis of enantiomerically pure secondary alcohols with sterically similar substituents.