1,5-Hexadien-3-ol

HCID 79122

Notes Reactions

Completing data — usually done within a minute

Substructure search Find similar structures

Basic information

CAS: 924-41-4
Standard SMILES: C=CCC(O)C=C
InChIKey: SZYLTIUVWARXOO-UHFFFAOYSA-N
Molecular formula: C6H10O
Average molar mass: 98.145 g/mol
Monoisotopic mass: 98.07316494

Names & identifiers

Preferred name: 1,5-Hexadien-3-ol
IUPAC: Hexa-1,5-dien-3-ol
English name: 1,5-HEXADIEN-3-OL
Molecular formula: C6H10O
Molecular weight: 98.14

Names & synonyms

hexa-1,5-dien-3-ol1,5-HEXADIENE-3-OLNSC 1027611,5-HEXADIEN-3-OLHexa-1,5-diene-3-olAllyl vinyl carbinol1,5-Hexadien-3-ol,95%1,5-Hexadien-3-ol 95%(3S)-3-hexa-1,5-dienol3-Hydroxy-1,5-hexadiene

Database identifiers

CAS: 924-41-4
PubChem CID: 79122
DTXSID: DTXSID6022135
UNII: C38864PH9K
EC Number: 213-102-7
Nikkaji: J112.235E

Properties

Physicochemical properties

Melting point: 30.5 °C · 30.5°C (estimate)
Boiling point: 133 · 133-134 °C
Density: 0.878 g/mL · 0.878 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.448(lit.)
Flash point: 85 °F · 85 °F
storage temp.: Refrigerator (+4°C)
solubility: Sparingly Soluble.
form: Oil
pka: 14.29 · 14.29±0.20(Predicted)
color: Colourless to Light Yellow
BRN: 1719962 · 1719962
Stability: Light Sensitive, Volatile
InChI: 1S/C6H10O/c1-3-5-6(7)4-2/h3-4,6-7H,1-2,5H2
InChIKey: SZYLTIUVWARXOO-UHFFFAOYSA-N
SMILES: OC(CC=C)C=C
LogP: 1.14 · 1.140 (est)
CAS DataBase Reference: 924 · 924-41-4(CAS DataBase Reference)
FDA UNII: 38864 PH9K · C38864PH9K
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 210 · P210-P233-P240-P241-P242-P243
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Risk Statements: 10 · 10
Safety Statements: 16 · 16-33-36/37/39
RIDADR: 1987 · UN 1987 3/PG 3
WGK Germany: 3 · 3
HazardClass: 3 · 3
PackingGroup: III
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3

Safety & regulation

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1987 3/PG 3
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02
safety_code: 16-33-36/37/39
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P210-P233-P240-P241-P242-P243

Chemistry & industry

Applications

Uses1,5-Hexadien-3-ol was used in the synthesis of (+)-obtusenyne.

General Description1,5-Hexadien-3-ol is the starting reagent for the enantioselective synthesis of (+)-rogioloxepane A. It undergoes Sharpless kinetic resolution and ring-closing metathesis to yield nine membered oxocene.