Basic information
- CAS
15877-57-3- Standard SMILES
CCC(C)CC=O- InChIKey
YJWJGLQYQJGEEP-UHFFFAOYSA-N- Molecular formula
- C6H12O
- Average molar mass
- 100.16 g/mol
- Monoisotopic mass
- 100.088815
Overview
3-methylpentanal has been reported in Achillea biebersteinii with data available.
Names & identifiers
- Preferred name
- 3-Methylvaleraldehyde
- IUPAC
- 3-methylpentanal
- English name
- 3-METHYL-1-PENTANAL
- Molecular formula
- C6H12O
- Molecular weight
- 100.16
Names & synonyms
3-MethylvaleraldehydeEINECS 240-014-6DTXSID70871249NSC 102764RefChem:504375DTXCID00818920240-014-63-METHYLPENTANAL15877-57-3Pentanal, 3-methyl-3-METHYL-1-PENTANALValeraldehyde, 3-methyl-
Show more names
3-METHYL-1-PENTANAL 97%
3-EthylbutanalC2H5CH(CH3)CH2CHOPentanal,3-methyl-pentanal,3-methylNSC102764SCHEMBL263198SCHEMBL269967SCHEMBL9021208
Database identifiers
- CAS
15877-57-3- PubChem CID
- 27523
- DTXSID
DTXSID70871249- EC Number
- 240-014-6
- Nikkaji
- J219.881I
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 50.1
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aldehydes
Physicochemical properties
- Melting point
- -72.5 °C · -72.5°C (estimate)
- Boiling point
- 117.63 °C · 117.63°C (estimate)
- Density
- 0.8079 · 0.8079 (estimate)
- refractive index
- 1.4085 · 1.4085 (estimate)
- solubility
- Chloroform (Slightly), DMSO (Slightly)
- form
- Oil
- color
- Colourless
- Henry's Law Constant
- 3.8 · 3.8×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- Stability
- Air Sensitive, Moisture Sensitive
- LogP
- 1.777 · 1.777 (est)
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS05
- Signal word
- Danger
- Hazard statements
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
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+P354+P338, P317, P319, P321, P332+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
Hazards SummarySee n-Valeraldehyde.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS05
- Hazard statements
- H315-H318-H335-H225
- Precautionary statements
- P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers17 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
北京东华力拓科技发展有限公司010-88425576 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
天津诺康医药科技有限公司022-23989838 13810451150 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
重庆艾思摩尔科技有限公司023-86822659 18611316925 · [email protected]
湖北诺纳科技有限公司59209883 17386169806 · [email protected]
北京珐默兹医药科技有限公司010-80339217; 13331045123 · [email protected]
河南天孚化工有限公司
Related reactions
9 records
Compound notes
Loading…