Valinol

HCID 79019CAS 16369-05-4

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)C(N)CO
InChIKey: NWYYWIJOWOLJNR-UHFFFAOYSA-N
Molecular formula: C5H13NO
Average molar mass: 103.16 g/mol
Monoisotopic mass: 103.09971404

Overview

2-Amino-3-methyl-1-butanol is an amino alcohol.

Names & identifiers

Preferred name: Valinol
IUPAC: 2-amino-3-methylbutan-1-ol
English name: DL-2-AMINO-3-METHYL-1-BUTANOL
Molecular formula: C5H13NO
Molecular weight: 103.16

Names & synonyms

Valinol1-Butanol, 2-amino-3-methyl-473-75-6RefChem:7944062-amino-3-methylbutan-1-ol16369-05-42-Amino-3-methyl-1-butanolDL-Valinoldl-2-amino-3-methyl-1-butanol(R)-(-)-2-Amino-3-methyl-1-butanolMFCD00004730(+/-)-Valinol

Show more names

rac-Valinol2-AMino-3-Methyl-1-butanol 97%2-Amino-3-methylbutan-1-ol 95+%DL-2-Amino-3-methyl-1-butanol,95%rac-(R*)-3-Methyl-2-amino-1-butanolrac-(R*)-2-Amino-3-methylbutane-1-ol

2-amino-3-methyl-butan-1-olL-(+)-ValinolValinol, DL-2-amino-3-methylbutanolUNII-F4FX82ATU2F4FX82ATU2(S)-2-Amino-3-methyl-1-butanol1-Butanol, 2-amino-3-methyl-, (.+/-.)-

Database identifiers

CAS: 16369-05-4、2026-48-4、473-75-6
PubChem CID: 79019
DTXSID: DTXSID70862814
ChEBI: CHEBI:183239
UNII: F4FX82ATU2
EC Number: 240-425-0
Nikkaji: J12.589J

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 45.3

Physicochemical properties

Melting point: 31 · 31-32℃
Boiling point: 75 · 75-77 °C8 mm Hg(lit.)
Density: 0.936 g/mL · 0.936 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4543(lit.)
Flash point: 194 °F · 194 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Water Solubility: Soluble in water
form: Liquid
pka: 12.82 · 12.82±0.10(Predicted)
color: Clear yellow
optical activity: 0.3825 ° · 0.3825°(C=1g/100ml ETOH)
InChI: InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3
InChIKey: NWYYWIJOWOLJNR-UHFFFAOYSA-N
SMILES: C(O)C(N)C(C)C
CAS DataBase Reference: 16369 · 16369-05-4(CAS DataBase Reference)
FDA UNII: 4 FX82ATU2 · F4FX82ATU2
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37
RIDADR: 2735 · 2735
WGK Germany: 3 · 3
HS Code: 29221990 · 29221990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 2735
hs_code: 29221990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2-Amino-3-methyl-1-butanol was used in the synthesis of 1-allyl-2-pyrroleimines. It was also used as chiral nucleophile in the total synthesis of benanomicin-pradimicin antibiotics. It was used as homochiral guest compound during synthesis of crown ethers containing two chiral subunits.