Basic information
- CAS
504-96-1- Standard SMILES
C=CC(=C)CCCC(C)CCCC(C)CCCC(C)C- InChIKey
NIDGCIPAMWNKOA-UHFFFAOYSA-N- Molecular formula
- C20H38
- Average molar mass
- 278.5 g/mol
- Monoisotopic mass
- 278.29735121
Overview
Neophytadiene is a diterpene that is 3-methylidenehexadec-1-ene substituted at positions 7, 11 and 15 by a methyl group. It has a role as an antimicrobial agent, an anti-inflammatory agent, a plant metabolite and an algal metabolite. It is an alkene and a diterpene.
Names & identifiers
- Preferred name
- Neophytadiene
- IUPAC
- 7,11,15-trimethyl-3-methylidenehexadec-1-ene
- English name
- 7,11,15-trimethyl-3-methylidene-hexadec-1-ene
- Molecular formula
- C20H38
- Molecular weight
- 278.52
Names & synonyms
NEOPHYTADIENE504-96-17,11,15-trimethyl-3-methylidenehexadec-1-ene7,11,15-Trimethyl-3-methylene-1-hexadecene2-(4,8,12-Trimethyltridecyl)buta-1,3-diene1-Hexadecene, 7,11,15-trimethyl-3-methylene-HL3QFB56FB3-Methylene-7,11,15-trimethylhexadec-1-ene1,3-Butadiene, 2-(4,8,12-trimethyltridecyl)-HSDB 43212-(4,8,12-Trimethyltridecyl)-1,3-butadieneCHEBI:145817
Show more names
Neophytadiene (80%)Imidaprilat Impurity 1-d3
DTXSID409646572-(4,8,12-TRIMETHYLTRIDECYL)BUTA-1,3-DIENE [HSDB]RefChem:832345DTXCID4013923492(4,8,12Trimethyltridecyl)buta1,3diene1Hexadecene, 7,11,15trimethyl3methylene1,3Butadiene, 2(4,8,12trimethyltridecyl)7,11,15-Trimethyl-3-methylenehexadec-1-ene
Database identifiers
- CAS
504-96-1- PubChem CID
- 10446
- DTXSID
DTXSID40964657- ChEBI
Properties
Computed structural properties
- XLogP
- 9.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 13
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 249
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatics, Unsaturated
Physicochemical properties
- Boiling point
- 144 · 144-146 °C(Press: 3.5 Torr)
- Density
- 0.8168 g/cm3 · 0.8168 g/cm3
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Benzene (Slightly), Chloroform (Soluble), Ethyl Acetate (Slightly)
- form
- Oil
- color
- Colourless
- Stability
- Light Sensitive, Temperature Sensitive
- InChI
- InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3
- InChIKey
- NIDGCIPAMWNKOA-UHFFFAOYSA-N
- SMILES
- C=CC(=C)CCCC(C)CCCC(C)CCCC(C)C
- LogP
- 9.522 · 9.522 (est)
- FDA UNII
- 3 QFB56FB · HL3QFB56FB
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
- Hazardous Substances Data
- 504-96-1(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
UsesNot commercially produced in the US; [HSDB]
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
(1977) NOT PRODUCED COMMERCIALLY IN US
(1979) NOT PRODUCED COMMERCIALLY IN US
Applications
UsesEnzyme inhibitor. This product contains up 15% hexanes and up to 5% of the analogous dimer by NMR
UsesEnzyme inhibitor.This product contains up 15% hexanes and up to 5% of the analogous dimer by NMR.
Suppliers56 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
云南苏理生物医药科技有限公司0871-68355600 18787766125 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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