Precocene I

HCID 28619
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Basic information

CAS
17598-02-6
Standard SMILES
COc1ccc2c(c1)OC(C)(C)C=C2
InChIKey
CPTJXGLQLVPIGP-UHFFFAOYSA-N
Molecular formula
C12H14O2
Average molar mass
190.24 g/mol
Monoisotopic mass
190.09937969

Overview

Precocene I is a member of the class of chromenes that is 2H-chromene substituted by a methoxy group at position 7 and two methyl groups at position 2. It has a role as a member of precocenes and a plant metabolite. It is a member of chromenes and an aromatic ether.

Names & identifiers

Preferred name
Precocene I
IUPAC
7-methoxy-2,2-dimethylchromene
English name
7-Methoxy-2,2-dimethyl-3-chromene
Molecular formula
C12H14O2
Molecular weight
190.24

Names & synonyms

Precocene I17598-02-67-methoxy-2,2-dimethyl-2H-chromenePrecocene 17-Methoxy-2,2-dimethylchromenePRICOCENE I6-Demethoxyageratochromene2,2-Dimethyl-7-methoxy-2H-1-benzopyran25HLF91DGRDTXSID2037261NSC-318791CHEBI:8368
Show more names
Precocene I,99%Precocene I 99%
RefChem:868413DTXCID0017261241-566-0Demethoxyageratochromene2H-1-Benzopyran, 7-methoxy-2,2-dimethyl-7-Methoxy-2,2-dimethyl-3-chromeneMFCD00006818NSC 318791

Database identifiers

CAS
17598-02-6
PubChem CID
28619
DTXSID
DTXSID2037261
ChEMBL
CHEMBL451866
ChEBI
CHEBI:8368
UNII
25HLF91DGR
EC Number
241-566-0
Nikkaji
J4.080K

Properties

Computed structural properties

XLogP
3.3
Topological polar surface area
18.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
14

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point
46 · 46-47 °C
Boiling point
68 °C0.1 · 68 °C0.1 mm Hg(lit.)
Density
1.052 g/mL · 1.052 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.56(lit.)
Flash point
230 °F · >230 °F
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk
3
rtecs
DJ2529000
risk_code
22-51/53
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xn,N

Chemistry & industry

Suppliers20 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
成都添福瑞生物科技有限公司18030648795 18030648795 · [email protected]

Additional notes

DefinitionChEBI: A member of the class of chromenes that is 2H-chromene substituted by a methoxy group at position 7 and two methyl groups at position 2.

Related reactions

5 records
New reaction record

Compound notes

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