CAS 65031-96-1 (S)-(+)-Glycidyl butyrate (HCID 6999819)

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Basic information

CAS: 65031-96-1
Standard SMILES: CCCC(=O)OC[C@@H]1CO1
InChIKey: YLNSNVGRSIOCEU-LURJTMIESA-N
Molecular formula: C7H12O3
Average molar mass: 144.17 g/mol
Monoisotopic mass: 144.07864424

Names & identifiers

Preferred name: (S)-(+)-Glycidyl butyrate
IUPAC: [(2S)-oxiran-2-yl]methyl butanoate
English name: (S)-(+)-Glycidyl butyrate
Molecular formula: C7H12O3
Molecular weight: 144.17

Names & synonyms

65031-96-1(S)-(+)-Glycidyl butyrateDTXSID30426451(+)-Glycidyl butyrateRefChem:407633DTXCID60377285613-736-8(s)-Glycidyl Butyrate(S)-Oxiran-2-ylmethyl butyrate[(2S)-oxiran-2-yl]methyl butanoateMFCD00273369Butanoic acid, (2S)-oxiranylmethyl ester

Show more names

Torezolid-19Tedizolid Impurity 45(S)-Glycidil butyrate(S)-GLYCIDYL BUTANOATE(S)-GlycidylButyrate>(S)-(+)-GLYCIDYL BUTYRATE(S)-(-)-GLYCIDYL BUTYRATE

Butyric Acid (S)-Glycidyl EsterButanoic acid (2s)-2-oxiranylmethyl esterSCHEMBL78536(S)-Oxiran-2-ylmethylbutyrate(S)-(+)-Glycidyl butyrate, 98%AKOS005259912AKOS015892752BS-43780

Database identifiers

CAS: 65031-96-1
PubChem CID: 6999819
DTXSID: DTXSID30426451
EC Number: 613-736-8
Nikkaji: J627.649K

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 38.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 10
Formal charge: 0
Complexity: 122

Physicochemical properties

Boiling point: 90 °C · 90°C (19 mmHg)
alpha: 31 · 31 º (neat)
Density: 1.018 · 1.018
refractive index: 1.428 · 1.428
Flash point: 185 °F · 185°F
storage temp.: -20 °C · Storage temp. -20°C
Specific Gravity: 1.018 · 1.018
Appearance: Colorless to light yellow Liquid
optical activity: 21 · [α]21/D +31°, neat
BRN: 8198560 · 8198560
InChI: 1S/C7H12O3/c1-2-3-7(8)10-5-6-4-9-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKey: YLNSNVGRSIOCEU-LURJTMIESA-N
SMILES: CCCC(=O)OC[C@@H]1CO1
CAS DataBase Reference: 65031 · 65031-96-1(CAS DataBase Reference)
UNSPSC Code: 12352005 · 12352005
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (13.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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 CategoriesAcute Tox. 4 (13.3%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 2810
hs_code: 29156000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H227-H302-H312-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338-P210e-P280-P405-P501a

Chemistry & industry

Applications · 1 item

Uses(S)-Oxiranylmethyl Butyrate is the enantiomer of (2R)-2-Oxiranylmethyl Ester Butanoic Acid (O847090), which is a reagent used in the synthesis of glycidol, a stabilizer in manufacturing of vinyl polymers; intermediate in the synthesis of glycerol, glycidyl ethers, and amines; additive for oil and synthetic hydraulic fluids; epoxy resin diluent.