Basic information
- CAS
630-19-3- Standard SMILES
CC(C)(C)C=O- InChIKey
FJJYHTVHBVXEEQ-UHFFFAOYSA-N- Molecular formula
- C5H10O
- Average molar mass
- 86.13 g/mol
- Monoisotopic mass
- 86.07316494
Overview
2,2-dimethylpropanal is a member of the class of propanals that is propanal substituted by two methyl groups at position 2. It is a member of propanals and a 2-methyl-branched fatty aldehyde.
Names & identifiers
- Preferred name
- Pivalaldehyde
- IUPAC
- 2,2-dimethylpropanal
- English name
- Pivaldehyde
- Molecular formula
- C5H10O
- Molecular weight
- 86.13
Names & synonyms
Trimethylacetaldehyde630-19-3PIVALALDEHYDEPivaldehyde2,2-DimethylpropanalNeopentanal2,2-DimethylpropionaldehydePivalic aldehydeNEOPENTALDEHYDESSC20260QWalpha,alpha-DimethylpropionaldehydeNSC-22043
Show more names
PALtert-Pentanal2,2-dimethyl-propanapropanal,2,2-dimethyl-LRIT1LRRC21
DTXSID2060888CHEBI:141557RefChem:174620DTXCID3043609211-134-6Propanal, 2,2-dimethyl-MFCD00006962tert-Valeraldehyde
Database identifiers
- CAS
630-19-3- PubChem CID
- 12417
- DTXSID
DTXSID2060888- ChEBI
CHEBI:141557- UNII
- SSC20260QW
- EC Number
- 211-134-6
- Nikkaji
- J102.084F
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 49.4
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aldehydes
SpringerMaterials PropertiesSchoenflies notation
Vapor Pressure71.2 [mmHg]
Physical DescriptionColorless liquid; [Merck Index] mp = 6 deg C; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 6 °C · 6 °C(lit.)
- Boiling point
- 74 °C730 · 74 °C730 mm Hg(lit.)
- Density
- 0.793 g/mL · 0.793 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.378(lit.)
- Flash point
- 4 °F · 4 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform, Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Liquid
- color
- Clear colorless
- Specific Gravity
- 0.793 · 0.793
- Water Solubility
- Negligible
- Sensitive
- Air Sensitive
- BRN
- 506060 · 506060
- Henry's Law Constant
- 4.1 · 4.1×10-2 mol/(m3Pa) at 25℃, Wang et al. (2017)
- Dielectric constant
- 9.05 · 9.0500000000000007
- Stability
- Air Sensitive, Volatile
- InChI
- 1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3
- InChIKey
- FJJYHTVHBVXEEQ-UHFFFAOYSA-N
- SMILES
- [H]C(=O)C(C)(C)C
- CAS DataBase Reference
- 630 · 630-19-3(CAS DataBase Reference)
- FDA UNII
- 20260 QW · SSC20260QW
- NIST Chemistry Reference
- 2 · Propanal, 2,2-dimethyl-(630-19-3)
- EPA Substance Registry System
- 2 · Propanal, 2,2-dimethyl- (630-19-3)
- 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-P233-P240-P241-P303+P361+P353-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xi,F+
- Risk Statements
- 11 · 11-37/38-43
- Safety Statements
- 16 · 16-23-33-24
- RIDADR
- 1989 · UN 1989 3/PG 2
- WGK Germany
- 3 · 3
- F
- 8 · 8
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29121900 · 29121900
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P319, P321, P332+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 66 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 25-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31679
Hazards SummaryAn irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety data
- F
- 8
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1989 3/PG 2
- hs_code
- 29121900
- risk_code
- 11-37/38-43
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xi,F+
- safety_code
- 16-23-33-24
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H225-H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
Chemistry & industry
Uses & manufacturing
UsesUsed as a reagent in synthetic organic chemistry; [Merck Index]
General Manufacturing InformationPropanal, 2,2-dimethyl-: ACTIVE
Applications
DescriptionTrimethylacetaldehyde (also known as Pivaldehyde) is the trimethyl form of acetaldehyde. It is an aldehyde with a sterically bulky R group, the tertiary-butyl group being attached to the carbonyl, >C=O. It is a useful reagent in organic synthesis, pharmaceuticals, agrochemicals and dyestuff. It is useful in streoselective synthesis application as well as in aldol condensation reactions. As a derivative of acetaldehyde, trimethyl acetaldehyde can be used for the production of acetate. It can also be used as the precursor for manufacturing of pyridine derivatives, pentaerythritol, and crotonaldehyde.
UsesCommonly used building block in aldol condensation reactions.
UsesTrimethylacetaldehyde is used as a stereoselective synthesis application. It is also used as a building block used in aldol condensation reactions. It is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuff.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 2,2-dimethylpropanal is a member of the class of propanals that is propanal substituted by two methyl groups at position 2. It is a member of propanals and a 2-methyl-branched fatty aldehyde.
Related reactions
342 records
Compound notes
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