CAS 2987-16-8 3,3-Dimethylbutanal (HCID 76335)

Overview

structure in first source

Names & identifiers

Preferred name: 3,3-Dimethylbutanal
IUPAC: 3,3-dimethylbutanal
English name: 3,3-dimethylbutanal
Molecular formula: C6H12O
Molecular weight: 100.16

Names & synonyms

3,3-Dimethylbutyraldehyde3,3-dimethylbutanal2987-16-8CAM6HD7JKIDTXSID60183984RefChem:90813DTXCID00106475221-054-33,3-dimethyl-butyraldehydeButanal, 3,3-dimethyl-tert-ButylacetaldehydeMFCD00042807

Show more names

Auger bromide3,3-Dimethylbutyraldehyde>3,3-Dimethylbutyraldehyde 95%3,3-DIMETHYL-BUTYRALDEHYDE,97+%

UNII-CAM6HD7JKIEINECS 221-054-33,3Dimethylbutyaldehyde3,3-DiMethyl-Butanal3,3-dimethylbutyraldehyd3,3-dimethylbutan-1-oneNeohexalButyraldehyde, 3,3-dimethyl-

Database identifiers

CAS: 2987-16-8
PubChem CID: 76335
DTXSID: DTXSID60183984
UNII: CAM6HD7JKI
EC Number: 221-054-3
Nikkaji: J205.280F

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 59.1

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: -72.5 °C · -72.5°C (estimate)
Boiling point: 104 · 104-106 °C (lit.)
Density: 0.798 g/mL · 0.798 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.397(lit.)
Flash point: 51 °F · 51 °F
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Liquid
color: Clear colorless
Sensitive: Air & Moisture Sensitive
BRN: 1735829 · 1735829
Stability: Air Sensitive (Oxidize)
InChI: 1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3
InChIKey: LTNUSYNQZJZUSY-UHFFFAOYSA-N
SMILES: CC(C)(C)CC=O
CAS DataBase Reference: 2987 · 2987-16-8(CAS DataBase Reference)
FDA UNII: 6 HD7JKI · CAM6HD7JKI
NIST Chemistry Reference: 3 · 3,3-Dimethylbutyraldehyde(2987-16-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H315-H319-H335
Precautionary statements: 210 · P210-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F,Xi
Risk Statements: 11 · 11-36/37/38
Safety Statements: 16 · 16-23
RIDADR: 1989 · UN 1989 3/PG 2
WGK Germany: 3 · 3
F: 10 · 10-23
HazardClass: 3.1 · 3.1
PackingGroup: II
HS Code: 29121900 · 29121900
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 1 L · 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

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, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, 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 55 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. 2 (100%)

Safety data

F: 10-23
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1989 3/PG 2
hs_code: 29121900
risk_code: 11-36/37/38
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xi
safety_code: 16-23
hazard_class: 3.1
Storage Class: 3 - Flammable liquids
packing_group: II
target organs: Respiratory system
Hazard statements: H225-H315-H319-H335
Limited Quantities: 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3,3-Dimethylbutyraldehyde is an intermediate used to prepare spiro-oxindoles as potent, specific small-molecule Inhibitors of the MDM2-p53 Interaction.

Preparation methods

Preparation3,3-dimethylbutanal is prepared from 3,3-dimethylbutanol obtained by reduction of the corresponding carboxylic acid or 1,2-epoxy-3,3-dimethylbutane, or by hydrolysis of 1-halo-3,3-dimethylbutane.