Standard Compound Records

Database Entry: cq_03418

2D-Structure

3D-Structure

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Basic Information

Name:Myrcene;beta-Myrcene
Synonyms:Myrcene;beta-Myrcene;1,6-Octadiene, 7-methyl-3-methylene-;123-35-3;2-Methyl-6-methylene-2,7-octadiene;2153-31-3;3-Methylene-7-methyl-1,6-octadiene;4-01-00-01108 (Beilstein Handbook Reference);7-Methyl-3-methylene-1,6-octadiene;7-Methyl-3-methyleneocta-1,6-diene;AI3-00738;BRN 1719990;CCRIS 3725;EINECS 204-622-5;FEMA No. 2762;HSDB 1258;MYRCENE;Myrcene (natural);NSC 406264;7-methyl-3-methylene-octa-1,6-diene;7-methyl-3-methylidene-octa-1,6-diene
Molecular Weight:136.23404
Formula:C10H16
CAS:123-35-3;2153-31-3
Isomeric SMILES:CC(=CCCC(=C)C=C)C
Canonical SMILES:CC(=CCCC(=C)C=C)C
InChI:InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
Experimental Water Solubility:5.6 mg/L [CHEM INSPECT TEST INST (1992)]
Predicted Water Solubility:0.08 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.17 [CHEM INSPECT TEST INST (1992)]
Predicted LogP(octanol-water):4.32 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06074
PubChem SID:173293
PubChem CID:31253
ChemIDplus:000123353
CHEBI:17221
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-4888|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4211226,19,181010144.0N_AN_A145.9
2C2261621,25,15,168838.2N_AN_A30.8
3C3191021,17,555138.5N_AN_A139.0
4C218921,3,444110.5N_AN_A112.9
5C2251526,20,13,146626.5N_AN_A26.1
6C217819,1,211116.0N_AN_A115.5
7C3201125,22,677123.5N_AN_A124.4
8C4221320,23,2499132.0N_AN_A131.0
9C1231422,7,8,92225.6N_AN_A25.1
10C1241422,10,11,123219.6N_AN_A17.1
11H15726N_AN_A2.0N_AN_AN_A
12H16726N_AN_A2.0N_AN_AN_A
13H13625N_AN_A2.0N_AN_AN_A
14H14625N_AN_A2.0N_AN_AN_A
15H7523N_AN_A1.71N_AN_AN_A
16H8523N_AN_A1.71N_AN_AN_A
17H9523N_AN_A1.71N_AN_AN_A
18H10524N_AN_A1.71N_AN_AN_A
19H11524N_AN_A1.71N_AN_AN_A
20H12524N_AN_A1.71N_AN_AN_A
21H5319N_AN_A6.25N_AN_AN_A
22H3218N_AN_A4.8N_AN_AN_A
23H4218N_AN_A4.88N_AN_AN_A
24H1117N_AN_A5.16N_AN_AN_A
25H2117N_AN_A5.02N_AN_AN_A
26H6420N_AN_A5.2N_AN_AN_A

Mass Spectra related

C12N14 Mass data:136.125200514
C13N14 Mass data:146.158748892
C12N15 Mass data:136.125200514
C13N15 Mass data:146.158748892

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 4 E1
Isomer:
Salt:
Data Source:kegg;tair;biocyc
Similar Structure:
Comments: