Standard Compound Records

Database Entry: cq_00285

2D-Structure

3D-Structure

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Basic Information

Name:(-)-Menthol;L-Menthol
Synonyms:(-)-Menthol;L-Menthol;(-)-(1R,3R,4S)-Menthol;(-)-Menthyl alcohol;(-)-trans-p-Menthan-cis-ol;(1R)-(-)-Menthol;(1R-(1-alpha,2-beta,5-alpha))-5-Methyl-2-(1-methylethyl)cyclohexanol;(L)-MENTHOL;2216-51-5;98167-53-4;AI3-52408;CCRIS 3728;Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-;Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,3R,4S)-;Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R-(1alpha,2beta,5alpha))- (9CI);D-(-)-Menthol;EINECS 218-690-9;FEMA No. 2665;HSDB 5662;Levomenthol;Levomenthol [BAN:INN];Levomentholum [INN-Latin];Menthol, (1R,3R,4S)-(-)-;Menthol, l-;NSC 62788;U.S.P. Menthol;l-(-)-Menthol;l-Menthol;l-Menthol (natural);(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexan-1-ol;(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexan-1-ol;(1R,3R,4S)-(-)-MENTHOL;(1r,2s,5r)-(-)-menthol;(R)-(-)-Menthol;1-Menthol;2-Isopropyl-5-methylcyclohexanol;5-Methyl-2-(1-methylethyl)cyclohexanol;Hexahydrothymol;Levomentholum;Menthacamphor;Menthol;Menthomenthol;Peppermint camphor;d/l-Menthol;p-Menthan-3-ol
Molecular Weight:156.2652
Formula:C10H20O
CAS:2216-51-5;98167-53-4
Isomeric SMILES:C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C
Canonical SMILES:CC1CCC(C(C1)O)C(C)C
InChI:InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
Experimental Water Solubility:0.49 mg/mL at 25 oC [CHEM INSPECT TEST INST (1992)]
Predicted Water Solubility:0.569 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.40 [GRIFFIN,S ET AL. (1999)]
Predicted LogP(octanol-water):2.68 [Predicted by ALOGPS]; 3.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00400
PubChem SID:159893
PubChem CID:16666
ChemIDplus:002216515
CHEBI:15409
HMDB:|HMDB03352||HMDB05001|
PDB Component ID:
MetaCyc ID:|CPD-4944||--MENTHOL|
UM-BBD ID:|c1066|
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HSQC: HMDB03352||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2251430,26,11,124434.2N_AN_AN_A
2C3301925,27,24,198828.3N_AN_AN_A
3C2271630,28,15,166642.9N_AN_AN_A
4C3281727,31,21,17101072.2N_AN_AN_A
5C3312028,26,29,209950.4N_AN_AN_A
6C2261525,31,13,145522.1N_AN_AN_A
7C3291831,22,23,187725.5N_AN_AN_A
8C1221229,2,3,41121.3N_AN_AN_A
9C1231229,5,6,72121.3N_AN_AN_A
10O211128,11111N_AN_AN_AN_A
11C1241330,8,9,103321.0N_AN_AN_A
12H11425N_AN_A1.275N_AN_AN_A
13H12425N_AN_A1.525N_AN_AN_A
14H19930N_AN_A1.61N_AN_AN_A
15H15627N_AN_A1.425N_AN_AN_A
16H16627N_AN_A1.675N_AN_AN_A
17H17728N_AN_A3.16N_AN_AN_A
18H201031N_AN_A1.5N_AN_AN_A
19H13526N_AN_A1.275N_AN_AN_A
20H14526N_AN_A1.525N_AN_AN_A
21H18829N_AN_A1.82N_AN_AN_A
22H2222N_AN_A1.0115N_AN_AN_A
23H3222N_AN_A1.0115N_AN_AN_A
24H4222N_AN_A1.0115N_AN_AN_A
25H5223N_AN_A1.0115N_AN_AN_A
26H6223N_AN_A1.0115N_AN_AN_A
27H7223N_AN_A1.0115N_AN_AN_A
28H8324N_AN_A1.06N_AN_AN_A
29H9324N_AN_A1.06N_AN_AN_A
30H10324N_AN_A1.06N_AN_AN_A
31H1121N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:156.151415264
C13N14 Mass data:166.184963642
C12N15 Mass data:156.151415264
C13N15 Mass data:166.184963642

Miscellanea

Order_Status:DONE
Organism:map; ko; hsa
Location:Fridge C UW Box 1 C4
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:|cq_00395||cq_18552||cq_18553|
Comments: