IngredientID 25869

Menthyl acetate,dl-

C12H22O2

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Herb: 12Ingredient: 1Target: 8Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25869
Core Entity Id: 31945
Source Entity Count: 1
Preferred Name: Menthyl acetate,dl-
Name En
Pubchem Id: 220674
Smiles Canonical: CC1CCC(C(C1)OC(=O)C)C(C)C
Molecular Formula: C12H22O2
Molecular Weight: 198.3060
Inchikey: XHXUANMFYXWVNG-ADEWGFFLSA-N
Inchi: InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C
Cas Id: 29066-34-0
Ob Score: 22.2390
Mol Logp: 3.0103
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 2
Drug Likeness: 0.6370
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Menthyl Acetate, Dl-

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Menthyl Acetate, Dl-

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Menthyl acetate, dl-

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Menthyl acetate,dl-

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Menthyl acetate,dl-

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(+-)-Menthol acetate

Role

alias

Source

TCMBank

Preferred

Name

(+-)-Menthyl acetate

Role

alias

Source

TCMBank

Preferred

Name

(-)-Acetoxy-p-menthane

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Acetoxy-p-menthane

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Menthyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Menthyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

(1R)-(-)-Menthyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

(1R)-(-)-Menthyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

(1S)-()-Menthyl acetate

Role

alias

Source

TCMBank

Preferred

Name

(dl)-Menthyl acetate

Role

alias

Source

TCMBank

Preferred

Name

2623-23-6

Role

alias

Source

HERB_v2

Preferred

Name

2623-23-6

Role

alias

Source

itcmdb_public

Preferred

Name

29066-34-0

Role

alias

Source

TCMBank

Preferred

Name

441031_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

45987_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

5-Methyl-2-(1-methylethyl)cyclohexyl acetate, (1alpha,2beta,5alpha)-

Role

alias

Source

TCMBank

Preferred

Name

89-48-5

Role

alias

Source

TCMBank

Preferred

Name

89-48-5

Role

alias

Source

HERB_v2

Preferred

Name

89-48-5

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1R,2S,5R)-rel-

Role

alias

Source

TCMBank

Preferred

Name

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1alpha,2beta,5alpha)-

Role

alias

Source

TCMBank

Preferred

Name

EINECS 201-911-8

Role

alias

Source

TCMBank

Preferred

Name

EINECS 249-409-8

Role

alias

Source

TCMBank

Preferred

Name

L-Menthyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

L-Menthyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

L-p-Menth-3-yl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

L-p-Menth-3-yl acetate

Role

alias

Source

HERB_v2

Preferred

Name

Menthol, acetate, cis-1,3,trans-1,4-

Role

alias

Source

TCMBank

Preferred

Name

Menthyl acetate, dl-

Role

alias

Source

HERB_v2

Preferred

Name

Menthyl acetate, dl-

Role

alias

Source

itcmdb_public

Preferred

Name

ST5408178

Role

alias

Source

TCMBank

Preferred

Name

ZINC04521483

Role

alias

Source

TCMBank

Preferred

Name

[(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl] acetate

Role

alias

Source

TCMBank

Preferred

Name

[(1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexyl] ethanoate

Role

alias

Source

TCMBank

Preferred

Name

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] acetate

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl] ester

Role

alias

Source

TCMBank

Preferred

Name

dl-5-Methyl-2-(1-methylethyl)cyclohexyl acetate

Role

alias

Source

TCMBank

Preferred

Name

dl-Menthyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

dl-Menthyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

p-Menth-3-yl acetate, dl-

Role

alias

Source

TCMBank

Preferred

Name

[(1R,2R,5R)-2-Isopropyl-5-Methyl-Cyclohexyl] Acetate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

[(1R,2R,5R)-2-isopropyl-5-methyl-cyclohexyl] acetate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

[(1r,2r,5r)-2-isopropyl-5-methyl-cyclohexyl] acetate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

20777-36-0

Role

alias

Source

HERB_v2

Preferred

Name

50539-17-8

Role

alias

Source

TCMBank

Preferred

Name

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-acetate, (1R,2R,5R)-rel-

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1R,2R,5R)-rel-

Role

alias

Source

itcmdb_public

Preferred

Name

Neoisomenthol acetate

Role

alias

Source

itcmdb_public

Preferred

Name

[(1R,2R,5R)-5-methyl-2-propan-2-yl-cyclohexyl] ethanoate

Role

alias

Source

TCMBank

Preferred

Name

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(1R,2R,5R)-2-isopropyl-5-methyl-cyclohexyl] ester

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Menthyl Acetate, Dl-(+-)-Menthol acetate(+-)-Menthyl acetate(-)-Acetoxy-p-menthane(-)-Menthyl acetate(1R)-(-)-Menthyl acetate(1S)-()-Menthyl acetate(dl)-Menthyl acetate2623-23-629066-34-0441031_ALDRICH45987_FLUKA5-Methyl-2-(1-methylethyl)cyclohexyl acetate, (1alpha,2beta,5alpha)-89-48-5Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1R,2S,5R)-rel-Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1alpha,2beta,5alpha)-EINECS 201-911-8EINECS 249-409-8L-Menthyl acetateL-p-Menth-3-yl acetateMenthol, acetate, cis-1,3,trans-1,4-ST5408178ZINC04521483[(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl] acetate[(1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexyl] ethanoate[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] acetateacetic acid [(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl] esterdl-5-Methyl-2-(1-methylethyl)cyclohexyl acetatedl-Menthyl acetatep-Menth-3-yl acetate, dl-[(1R,2R,5R)-2-Isopropyl-5-Methyl-Cyclohexyl] Acetate20777-36-050539-17-8Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-acetate, (1R,2R,5R)-rel-Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1R,2R,5R)-rel-Neoisomenthol acetate[(1R,2R,5R)-5-methyl-2-propan-2-yl-cyclohexyl] ethanoate[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetateacetic acid [(1R,2R,5R)-2-isopropyl-5-methyl-cyclohexyl] ester

Cross References

Trusted external identifiers retained for this final record.

Cas

29066-34-020777-36-0

Herb

HBIN034753HBIN003057

Npass

NPC291724

Tcmsp

MOL011846MOL002471

Sym Map

SMIT12693SMIT04698

Pub Chem

22067488692

Tcmbank

TCMBANKIN010013TCMBANKIN036384

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1

Mol Wt

198.306

Cas Id

29066-34-0

Smiles

CC1CCC(C(C1)OC(=O)C)C(C)C

Mol Log P

3.010300000000002

Version

v1,v2

In Ch Ikey

XHXUANMFYXWVNG-ADEWGFFLSA-N

Ob Score

22.23922.2392429922.239243

Suppress

Num Hdonors

Drug Likeness

0.637

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C

Molecule Weight

198.34

Canonical Smiles

CC1CCC(C(C1)OC(=O)C)C(C)C

Herb Alias Names

L-Menthyl acetate(-)-Menthyl acetate2623-23-6(1R)-(-)-Menthyl acetate89-48-5dl-Menthyl acetate(+/-)-Menthyl acetateMenthyl acetate, dl-(-)-Acetoxy-p-menthaneL-p-Menth-3-yl acetate

Molecular Weight

198.3

Molecular Formula

C12H22O2

Molecular Formula

C12H22O2

Num Rotatable Bonds