CAS 52019-78-0 (2S)-hexan-2-ol (HCID 638097)

Overview

(2S)-hexan-2-ol has been reported in Prunus avium, Carica papaya, and Mangifera indica with data available.

Names & identifiers

Preferred name: (2S)-hexan-2-ol
IUPAC: (2S)-hexan-2-ol
English name: (S)-(+)-2-Hexanol
Molecular formula: C6H14O
Molecular weight: 102.17

Names & synonyms

(2S)-hexan-2-olRefChem:398682624-727-3(S)-(+)-2-Hexanol52019-78-0(s)-2-hexanol(S)-hexan-2-olMFCD00065955s-(+)-2-hexanol2-Hexanol, (S)-2-Hexanol #(2S)-2-hexanol

Show more names

(S)-(+)-2-hexylolS-(+)-2-Hexanol,98%(S)-(+)-HYDROXYHEXANE

2-Hexanol, (2S)-s-2-hexanol(s)-(+)-hexanol(s)(+)-2-hexanolJM3G4T9YH9(+)-2-HEXANOLSCHEMBL566845SCHEMBL566846

Database identifiers

CAS: 52019-78-0
PubChem CID: 638097
UNII: JM3G4T9YH9
EC Number: 624-727-3
Nikkaji: J59.052E

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 35.2

Physicochemical properties

Melting point: -48.42 °C · -48.42°C (estimate)
Boiling point: 137 · 137-138 °C (lit.)
alpha: 11 · 11 º (C=NEAT)
Density: 0.818 g/mL · 0.818 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.415(lit.)
Flash point: 124 °F · 124 °F
storage temp.: Flammables area
pka: 15.31 · 15.31±0.20(Predicted)
Odor: 100 % · at 100.00 %. mushroom green ripe berry astringent metallic
Appearance: Colorless to light yellow Liquid
Odor Type: earthy
optical activity: 20 · [α]20/D +12°, neat
Water Solubility: Slightly soluble in water
BRN: 1718997 · 1718997
InChI: 1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3/t6-/m0/s1
InChIKey: QNVRIHYSUZMSGM-LURJTMIESA-N
SMILES: CCCC[C@H](C)O
LogP: 1.754 · 1.754 (est)
CAS DataBase Reference: 52019 · 52019-78-0(CAS DataBase Reference)
FDA UNII: 3 G4T9YH9 · JM3G4T9YH9
NIST Chemistry Reference: 2 · 2-Hexanol, (S)-(52019-78-0)
UNSPSC Code: 12352001 · 12352001
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H302-H315-H319-H335
Precautionary statements: 210 · P210-P301+P312+P330-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi,F,N
Risk Statements: 10 · 10-22-36/37/38-36-51/53
Safety Statements: 16 · 16-26-36-39-61
RIDADR: 1992 · UN 1992 3/PG 3
WGK Germany: 3 · 3
HazardClass: 3 · 3
PackingGroup: III
HS Code: 2905190098 · 2905190098
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

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

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1992 3/PG 3
hs_code: 2905190098
risk_code: 10-22-36/37/38-36-51/53
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xn,Xi,F,N
safety_code: 16-26-36-39-61
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P301+P312+P330-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesS)-(+)-2-Hexanol is the S enantiomer used in the preparation of key intermediates for model studies in the total synthesis of antivirally active glycolipid cycloviracin B1.