CAS 5497-67-6 2,2-Dimethylpent-4-enal (HCID 79636)

Names & identifiers

Preferred name: 2,2-Dimethylpent-4-enal
IUPAC: 2,2-dimethylpent-4-enal
English name: 2,2-Dimethyl-4-pentenal
Molecular formula: C7H12O
Molecular weight: 112.17

Names & synonyms

2,2-Dimethyl-4-pentenal2,2-Dimethylpent-4-enal4-Pentenal, 2,2-dimethyl-AI3-28334EINECS 226-834-7DTXSID30203502NSC 146762,2Dimethylpent4enal4Pentenal, 2,2dimethylRefChem:441441DTXCID90125993226-834-7

Show more names

2，2-Dimethyl-4-penteneal2,2-DIMETHYL-4-PENTENAL, TECH., 90%2,2-Dimethyl-4-pentenal,97%,stabilized2,2-Dimethyl-4-pentenal, stabilized, 97%2,2-DiMethyl-4-pentenal, stabilized, 97% 5ML2,2-Dimethyl-4-pentenal technical grade, 90%, contains 1000 ppm hydroquinone as stabilizer

5497-67-6MFCD000106992,2-dimethyl-pent-4-enalNSC-146762,2-dimethyl-4-pentenaldehydeNSC146762,2-dimethyl4-pentenal4-Pentenal,2-dimethyl-

Database identifiers

CAS: 5497-67-6
PubChem CID: 79636
DTXSID: DTXSID30203502
UNII: 377AT76G2F
EC Number: 226-834-7
Nikkaji: J129.681G

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 92.6

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aldehydes

Physical DescriptionColorless liquid; [Acros Organics MSDS]

Physicochemical properties

Melting point: -53.35 °C · -53.35°C (estimate)
Boiling point: 124 · 124-125 °C (lit.)
Density: 0.825 g/mL · 0.825 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.4203(lit.)
Flash point: 65 °F · 65 °F
storage temp.: 2 · 2-8°C
form: Liquid
color: Clear colorless to light yellow
InChI: InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h4,6H,1,5H2,2-3H3
InChIKey: DXSDIWHOOOBQTJ-UHFFFAOYSA-N
SMILES: C(=O)C(C)(C)CC=C
FDA UNII: 377 AT76G2F · 377AT76G2F
NIST Chemistry Reference: 4 · 4-Pentenal, 2,2-dimethyl-(5497-67-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H302-H315-H319-H335
Precautionary statements: 210 · P210-P280-P301+P312+P330-P305+P351+P338-P337+P313-P403+P235
target organs: Respiratory system
Hazard Codes: F,Xi,Xn
Risk Statements: 11 · 11-36/37/38-22
Safety Statements: 16 · 16-26-33-36
RIDADR: 1989 · UN 1989 3/PG 3
WGK Germany: -
HazardClass: 3.1 · 3.1
PackingGroup: II
HS Code: 29121990 · 29121990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P273, 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 47 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryStabilized with 0.1% hydroquinone (CAS# 123-31-9); An irritant; [Acros Organics MSDS]

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Safety data

wgk: -
ridadr: UN 1989 3/PG 3
hs_code: 29121990
risk_code: 11-36/37/38-22
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xi,Xn
safety_code: 16-26-33-36
hazard_class: 3.1
Storage Class: 3 - Flammable liquids
packing_group: II
target organs: Respiratory system
Hazard statements: H225-H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P280-P301+P312+P330-P305+P351+P338-P337+P313-P403+P235

Chemistry & industry

Applications · 1 item

Uses2,2-Dimethyl-4-pentenal has been used:as electrophile in the synthesis of rearranged bicyclo[6.3.0]undecane isoprenoid skeleton of cyclooctenoid sesquiterpene dactylol and 3a-epi-dactylolin the preparation of imine ligand via condensation with primary amine