CAS 927-63-9 3-(Dimethylamino)-2-propenal (HCID 79125)

Names & identifiers

Preferred name: 3-(Dimethylamino)-2-propenal
IUPAC: 3-(dimethylamino)prop-2-enal
English name: 3-Dimethylaminoacrolein
Molecular formula: C5H9NO
Molecular weight: 99.13

Names & synonyms

DTXSID0013085223-(Dimethylamino)-2-propenalRefChem:1067098DTXCID0017384263-Dimethylaminoacrolein5MVV69JD7Z927-63-93-(Dimethylamino)acrolein3-dimethylamino-propenal3-(dimethylamino)prop-2-enal3-dimethylaminopropenal3-dimethylaminoacroleine

Show more names

(E)-3-(DIMETHYLAMINO)ACRYLALDEHYDEEinecs 213-157-73-DiMethylaMinoacrol3-(Dimethylamino)propenal3-Dimethylaminoacrolein 90%3-DIMETHYLAMINOACRYLALDEHYDEbeta-(Dimethylamino)acrolein3-(Dimethylamino)acrolein>

3-(Dimethylamino)-acroleinSCHEMBL376769SCHEMBL2353484SCHEMBL282149983-dimethylaminoprop-2-en-1-oneRRLMPLDPCKRASL-UHFFFAOYSA-NSB85335DB-057329

Database identifiers

CAS: 927-63-9
PubChem CID: 79125
DTXSID: DTXSID001308522
EC Number: 213-157-7
Nikkaji: J2.332.664G

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 76.1

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 270 · 270-273 °C(lit.)
Density: 0.99 g/mL · 0.99 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.584(lit.)
Flash point: 230 °F · >230 °F
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
form: Liquid
pka: 6.79 · 6.79±0.70(Predicted)
color: Clear yellow to brown
BRN: 969389 · 969389
InChI: InChI=1S/C5H9NO/c1-6(2)4-3-5-7/h3-5H,1-2H3
InChIKey: RRLMPLDPCKRASL-UHFFFAOYSA-N
SMILES: C(=O)C=CN(C)C
CAS DataBase Reference: 927 · 927-63-9(CAS DataBase Reference)
FDA UNII: 5 MVV69JD7Z · 5MVV69JD7Z
NIST Chemistry Reference: -2 · N,N-Dimethylamino-2-propen-3-al(927-63-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3267 · UN 3267 8/PG 2
WGK Germany: 3 · 3
F: 8 · 8-19
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29223990 · 29223990
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (97.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (97.6%)

Safety data

F: 8-19
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3267 8/PG 2
hs_code: 29223990
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405

Chemistry & industry

Applications · 2 items

Description3-Dimethylaminoacrolein is an organic compound with the formula Me2NC(H)=CHCHO. It is a pale yellow water-soluble liquid. The compound has a number of useful and unusual properties, e.g. it causes a reversal of the hypnotic effect of morphine in miceand has astimulating effect in humans.

Uses3-Dimethylaminoacrolein was used in synthesis of:benzochlorins, benzoisobacteriochlorins and benzobacteriochlorinsstyryl-substituted Z/E-chlorin derivatives with chlorophyll-a skeletonY shaped cyanines having dimethylamino end groups