Basic information
- CAS
4549-74-0- Standard SMILES
C=CC(C)=CC- InChIKey
BOGRNZQRTNVZCZ-UHFFFAOYSA-N- Molecular formula
- C6H10
- Average molar mass
- 82.14 g/mol
- Monoisotopic mass
- 82.07825032
Names & identifiers
- Preferred name
- 3-Methylpenta-1,3-diene
- IUPAC
- 3-methylpenta-1,3-diene
- English name
- 3-Methyl-1,3-pentadiene
- Molecular formula
- C6H10
- Molecular weight
- 82.14
Names & synonyms
3-methylpenta-1,3-dieneDTXSID90871089RefChem:1068326DTXCID808187611,3-Pentadiene, 3-methyl-SCHEMBL132228SCHEMBL169495SCHEMBL169496SCHEMBL831272SCHEMBL834197SCHEMBL834274SCHEMBL834401
Show more names
3-Methyl-1,3-pentadiene3-methyl-penta-1,3-diene3,4-Dimethyl-1,3-butadiene3-Methyl-1,3-pentadiene TRANS-3-METHYL-1,3-PENTADIENE3-methyl-1,3-pentadiene,mixtureofcisand3-Methyl-1,3-pentadiene,mixture of cis and trans3-Methyl-1,3-pentadiene(cis-andtrans-mixture)>3-Methyl-1,3-pentadiene (cis- and trans- mixture)
SCHEMBL5572770SCHEMBL9061750SCHEMBL15062493SCHEMBL15062494DB-051308
Database identifiers
- CAS
4549-74-0- PubChem CID
- 20682
- DTXSID
DTXSID90871089
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 68.1
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- -94.9 °C · -94.9°C (estimate)
- Boiling point
- 75 · 75-77 °C (lit.)
- Density
- 0.73 g/mL · 0.73 g/mL at 25 °C (lit.)
- refractive index
- 20 · n 20/D 1.451 (lit.)
- Flash point
- -29 °C · -29 °C - closed cup
- storage temp.
- 2 · 2-8°C
- form
- liquid
- color
- Colorless to Almost colorless
- Water Solubility
- 111.6 g/L · 111.6g/L(25 ºC)
- Dielectric constant
- 2.43 · 2.4300000000000002
- InChI
- 1S/C6H10/c1-4-6(3)5-2/h4-5H,1H2,2-3H3/b6-5+
- InChIKey
- BOGRNZQRTNVZCZ-AATRIKPKSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 2461 3/PG 2
- risk_code
- 11-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xi
- safety_code
- 16-26-36/37/39
- hazard_class
- 3.1
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H225-H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-Methyl-1,3-pentadiene was used in the synthesis of two major nitronic ester cycloadducts by the tin(IV)-catalyzed reaction with β-nitrostyrene in toluene.
Upstream & downstream products
Downstream products
Suppliers21 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
Related reactions
1 records
Compound notes
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