Basic information
- CAS
996-12-3- Standard SMILES
CCCCC(C)(C)C=O- InChIKey
PGEITMLMCONAGQ-UHFFFAOYSA-N- Molecular formula
- C8H16O
- Average molar mass
- 128.21 g/mol
- Monoisotopic mass
- 128.12011513
Names & identifiers
- Preferred name
- Hexanal, 2,2-dimethyl-
- IUPAC
- 2,2-dimethylhexanal
- English name
- 2,2-Dimethylhexanal
- Molecular formula
- C8H16O
- Molecular weight
- 128.21
Names & synonyms
Hexanal, 2,2-dimethyl-DTXSID80335165RefChem:1086561DTXCID302862542,2-Dimethylhexanal996-12-32,2-Dimethyl-n-hexanalMFCD220541012,2-dimethyl hexanalHexanal 22-dimethyl-2,2-dimethyl-n-hexaldehydeSCHEMBL1410618
Show more names
2,2-dimethyl-1-hexanal
SCHEMBL1410619AAA99612STR07256AKOS022633326SY306014D93253EN300-1218196F817362
Database identifiers
- CAS
996-12-3- PubChem CID
- 523230
- DTXSID
DTXSID80335165- EC Number
- 175-336-5
- Nikkaji
- J108.761D
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 84
Experimental & physicochemical properties
Kovats Retention Index
990.5；995.5
1452
Physicochemical properties
- Melting point
- 13.5 °C · 13.5°C (estimate)
- Boiling point
- 167.67 °C · 167.67°C (estimate)
- Density
- 0.831 · 0.8310 (estimate)
- refractive index
- 1.4159 · 1.4159 (estimate)
- storage temp.
- 4 °C, · 4°C, Inert atmosphere
- solubility
- Chloroform (Sparingly), DMSO (Slightly)
- form
- Oil
- color
- Dark Yellow
- Stability
- Air Sensitive, Volatile
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Chemistry & industry
Suppliers5 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
Related reactions
3 records
Compound notes
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